Areas of Weakly Anomalous to Anomalous Surface Temperature in Routt County, Colorado, as Identified from ASTER Thermal Data

DOE Data Explorer

Khalid Hussein

2012-02-01

Note: This "Weakly Anomalous to Anomalous Surface Temperature" dataset differs from the "Anomalous Surface Temperature" dataset for this county (another remotely sensed CIRES product) by showing areas of modeled temperatures between 1o and 2o above the mean, as opposed to the greater than 2o temperatures contained in the "Anomalous Surface Temperature" dataset. This layer contains areas of anomalous surface temperature in Routt County identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature between 1o and 2o were considered ASTER modeled warm surface exposures (thermal anomalies). Note: 'o' is used in this description to represent lowercase sigma.

Areas of Weakly Anomalous to Anomalous Surface Temperature in Dolores County, Colorado, as Identified from ASTER Thermal Data

DOE Data Explorer

Khalid Hussein

2012-02-01

Note: This "Weakly Anomalous to Anomalous Surface Temperature" dataset differs from the "Anomalous Surface Temperature" dataset for this county (another remotely sensed CIRES product) by showing areas of modeled temperatures between 1o and 2o above the mean, as opposed to the greater than 2o temperatures contained in the "Anomalous Surface Temperature" dataset. This layer contains areas of anomalous surface temperature in Dolores County identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled very warm surface exposures (thermal anomalies) Note: 'o' is used in this description to represent lowercase sigma.

Areas of Weakly Anomalous to Anomalous Surface Temperature in Archuleta County, Colorado, as Identified from ASTER Thermal Data

DOE Data Explorer

Khalid Hussein

2012-02-01

Note: This "Weakly Anomalous to Anomalous Surface Temperature" dataset differs from the "Anomalous Surface Temperature" dataset for this county (another remotely sensed CIRES product) by showing areas of modeled temperatures between 1o and 2o above the mean, as opposed to the greater than 2o temperatures contained in the "Anomalous Surface Temperature" dataset. This layer contains areas of anomalous surface temperature in Archuleta County identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature between 1o and 2o were considered ASTER modeled warm surface exposures (thermal anomalies). Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, Archuleta County

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled "warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, San Miguel County, Colorado

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled "warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, Fremont County, Colorado

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled "warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, Routt County, Colorado

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled"warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, Alamosa and Saguache Counties, Colorado

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled "warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Surface Temperature Anomalies Derived from Night Time ASTER Data Corrected for Solar and Topographic Effects, Dolores County

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature in Alamosa and Saguache Counties identified from ASTER thermal data and spatial based insolation model. The temperature is calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas that had temperature greater than 2o were considered ASTER modeled "very warm modeled surface temperature" are shown in red on the map. Areas that had temperatures between 1o and 2o were considered ASTER modeled "warm modeled surface temperature" are shown in yellow on the map. This map also includes the locations of shallow temperature survey points, locations of springs or wells with favorable geochemistry, faults, transmission lines, and areas of modeled basement weakness "fairways." Note: 'o' is used in this description to represent lowercase sigma.

Gradient corrections to the exchange-correlation free energy

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-07

We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures abovemore » 10 000 K.« less

A program for calculation of intrapulmonary shunts, blood-gas and acid-base values with a programmable calculator.

PubMed

Ruiz, B C; Tucker, W K; Kirby, R R

1975-01-01

With a desk-top, programmable calculator, it is now possible to do complex, previously time-consuming computations in the blood-gas laboratory. The authors have developed a program with the necessary algorithms for temperature correction of blood gases and calculation of acid-base variables and intrapulmonary shunt. It was necessary to develop formulas for the Po2 temperature-correction coefficient, the oxyhemoglobin-dissociation curve for adults (withe necessary adjustments for fetal blood), and changes in water vapor pressure due to variation in body temperature. Using this program in conjuction with a Monroe 1860-21 statistical programmable calculator, it is possible to temperature-correct pH,Pco2, and Po2. The machine will compute alveolar-arterial oxygen tension gradient, oxygen saturation (So2), oxygen content (Co2), actual HCO minus 3 and a modified base excess. If arterial blood and mixed venous blood are obtained, the calculator will print out intrapulmonary shunt data (Qs/Qt) and arteriovenous oxygen differences (a minus vDo2). There also is a formula to compute P50 if pH,Pco2,Po2, and measured So2 from two samples of tonometered blood (one above 50 per cent and one below 50 per cent saturation) are put into the calculator.

Evaluation of physiological strain in hot work areas using thermal imagery.

PubMed

Holm, Clint A; Pahler, Leon; Thiese, Matthew S; Handy, Rodney

2016-10-01

Monitoring core body temperature to identify heat strain in workers engaged in hot work in heat stress environments is intrusive and expensive. Nonintrusive, inexpensive methods are needed to calculate individual Physiological Strain Index (PSI). Thermal imaging and heart rate monitoring were used in this study to calculate Physiological Strain Index (PSI) from thermal imaging temperatures of human subjects wearing thermal protective garments during recovery from hot work. Ten male subjects were evaluated for physiological strain while participating in hot work. Thermal images of the head and neck were captured with a high-resolution thermal imaging camera concomitant with measures of gastrointestinal and skin temperature. Lin's concordance correlation coefficient (rho_c), Pearson's coefficient (r) and bias correction factor (C-b) were calculated to compare thermal imaging based temperatures to gastrointestinal temperatures. Calculations of PSI based thermal imaging recorded temperatures were compared to gastrointestinal based PSI. Participants reached a peak PSI of 5.2, indicating moderate heat strain. Sagittal measurements showed low correlation (rho_c=0.133), moderate precision (r=0.496) and low accuracy (C_b=0.269) with gastrointestinal temperature. Bland-Altman plots of imaging measurements showed increasing agreement as gastrointestinal temperature rose; however, the Limits of Agreement (LoA) fell outside the ±0.25C range of clinical significance. Bland-Altman plots of PSI calculated from imaging measurements showed increasing agreement as gastrointestinal temperature rose; however, the LoA fell outside the ±0.5 range of clinical significance. Results of this study confirmed previous research showing thermal imagery is not highly correlated to body core temperature during recovery from moderate heat strain in mild ambient conditions. Measurements display a trend toward increasing correlation at higher body core temperatures. Accuracy was not sufficient at mild to moderate heat strain to allow calculation of individual physiological stress. Copyright © 2016 Elsevier Ltd. All rights reserved.

Areas with Surface Thermal Anomalies as Detected by ASTER and LANDSAT Data around South Canyon Hot Springs, Garfield County, Colorado

DOE Data Explorer

Khalid Hussein

2012-02-01

This map shows areas of anomalous surface temperature around South Canyon Hot Springs as identified from ASTER and LANDSAT thermal data and spatial based insolation model. The temperature for the ASTER data was calculated using the Emissivity Normalization Algorithm that separate temperature from emissivity. The incoming solar radiation was calculated using spatial based insolation model developed by Fu and Rich (1999). Then the temperature due to solar radiation was calculated using emissivity derived from ASTER data. The residual temperature, i.e. temperature due to solar radiation subtracted from ASTER temperature was used to identify thermally anomalous areas. Areas having anomalous temperature in the ASTER data are shown in blue diagonal hatch, while areas having anomalous temperature in the LANDSAT data are shown in magenta on the map. Thermal springs and areas with favorable geochemistry are also shown. Springs or wells having non-favorable geochemistry are shown as blue dots.

Ab initio calculation of finite-temperature charmonium potentials

NASA Astrophysics Data System (ADS)

Evans, P. W. M.; Allton, C. R.; Skullerud, J.-I.

2014-04-01

The interquark potential in charmonium states is calculated in both the zero and nonzero temperature phases from a first-principles lattice QCD calculation. Simulations with two dynamical quark flavors are used with temperatures T in the range 0.4Tc≲T≲1.7Tc, where Tc is the deconfining temperature. The correlators of point-split operators are analyzed to gain spatial information about the charmonium states. A method introduced by the HAL QCD Collaboration and based on the Schrödinger equation is applied to obtain the interquark potential. We find a clear temperature dependence with the central potential agreeing with the Cornell potential in the confined phase and becoming flatter (more screened) as the temperature increases past the deconfining temperature. This is the first time the interquark potential has been calculated for realistic quarks at finite temperature.

Temperature measurement in a gas turbine engine combustor

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

DeSilva, Upul

A method and system for determining a temperature of a working gas passing through a passage to a turbine section of a gas turbine engine. The method includes identifying an acoustic frequency at a first location in the engine upstream from the turbine section, and using the acoustic frequency for determining a first temperature value at the first location that is directly proportional to the acoustic frequency and a calculated constant value. A second temperature of the working gas is determined at a second location in the engine and, using the second temperature, a back calculation is performed to determinemore » a temperature value for the working gas at the first location. The first temperature value is compared to the back calculated temperature value to change the calculated constant value to a recalculated constant value. Subsequent first temperature values at the first location may be determined based on the recalculated constant value.« less

Discussion on Boiler Efficiency Correction Method with Low Temperature Economizer-Air Heater System

NASA Astrophysics Data System (ADS)

Ke, Liu; Xing-sen, Yang; Fan-jun, Hou; Zhi-hong, Hu

2017-05-01

This paper pointed out that it is wrong to take the outlet flue gas temperature of low temperature economizer as exhaust gas temperature in boiler efficiency calculation based on GB10184-1988. What’s more, this paper proposed a new correction method, which decomposed low temperature economizer-air heater system into two hypothetical parts of air preheater and pre condensed water heater and take the outlet equivalent gas temperature of air preheater as exhaust gas temperature in boiler efficiency calculation. This method makes the boiler efficiency calculation more concise, with no air heater correction. It has a positive reference value to deal with this kind of problem correctly.

Examinations of electron temperature calculation methods in Thomson scattering diagnostics.

PubMed

Oh, Seungtae; Lee, Jong Ha; Wi, Hanmin

2012-10-01

Electron temperature from Thomson scattering diagnostic is derived through indirect calculation based on theoretical model. χ-square test is commonly used in the calculation, and the reliability of the calculation method highly depends on the noise level of input signals. In the simulations, noise effects of the χ-square test are examined and scale factor test is proposed as an alternative method.

Calculation of {alpha}/{gamma} equilibria in SA508 grade 3 steels for intercritical heat treatment

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

Lee, B.J.; Kim, H.D.; Hong, J.H.

1998-05-01

An attempt has been made to suggest an optimum temperature for intercritical heat treatment of an SA508 grade 3 steel for nuclear pressure vessels, based on thermodynamic calculation of the {alpha}/{gamma} phase equilibria. A thermodynamic database constructed for the Fe-Mn-Ni-Mo-Cr-Si-V-Al-C-N ten-component system and an empirical criterion that the amount of reformed austenite should be around 40 pct were used for thermodynamic calculation and derivation of the optimum heat-treatment temperature, respectively. The calculated optimum temperature, 720 C, was in good agreement with an experimentally determined temperature of 725 C obtained through an independent experimental investigation of the same steel. The agreementmore » between the calculated and measured fraction of reformed austenite during the intercritical heat treatment was also confirmed. Based on the agreement between calculation and experiment, it could be concluded that thermodynamic calculations can be successfully applied to the materials and/or process design as an additive tool to the already established technology, and that the currently constructed thermodynamic database for steel systems shows an accuracy that makes such applications possible.« less

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wise-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid II-VI semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wide-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid 2-6 semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Mathematical Model of Heat Transfer in the Catalyst Granule with Point Reaction Centers

NASA Astrophysics Data System (ADS)

Derevich, I. V.; Fokina, A. Yu.

2018-01-01

This paper considers a catalyst granule with a porous ceramic chemically inert base and active point centers, at which an exothermic reaction of synthesis takes place. The rate of a chemical reaction depends on temperature by the Arrhenius law. The heat is removed from the catalyst granule surface to the synthesis products by heat transfer. Based on the idea of self-consistent field, a closed system of equations is constructed for calculating the temperatures of the active centers. As an example, a catalyst granule of the Fischer-Tropsch synthesis with active metallic cobalt particles is considered. The stationary temperatures of the active centers are calculated by the timedependent technique by solving a system of ordinary differential equations. The temperature distribution inside the granule has been found for the local centers located on one diameter of the granule and distributed randomly in the granule's volume. The existence of the critical temperature inside the reactor has been established, the excess of which leads to substantial superheating of local centers. The temperature distribution with local reaction centers differs qualitatively from the granule temperature calculated in the homogeneous approximation. The results of calculations are given.

Uranium phase diagram from first principles

NASA Astrophysics Data System (ADS)

Yanilkin, Alexey; Kruglov, Ivan; Migdal, Kirill; Oganov, Artem; Pokatashkin, Pavel; Sergeev, Oleg

2017-06-01

The work is devoted to the investigation of uranium phase diagram up to pressure of 1 TPa and temperature of 15 kK based on density functional theory. First of all the comparison of pseudopotential and full potential calculations is carried out for different uranium phases. In the second step, phase diagram at zero temperature is investigated by means of program USPEX and pseudopotential calculations. Stable and metastable structures with close energies are selected. In order to obtain phase diagram at finite temperatures the preliminary selection of stable phases is made by free energy calculation based on small displacement method. For remaining candidates the accurate values of free energy are obtained by means of thermodynamic integration method (TIM). For this purpose quantum molecular dynamics are carried out at different volumes and temperatures. Interatomic potentials based machine learning are developed in order to consider large systems and long times for TIM. The potentials reproduce the free energy with the accuracy 1-5 meV/atom, which is sufficient for prediction of phase transitions. The equilibrium curves of different phases are obtained based on free energies. Melting curve is calculated by modified Z-method with developed potential.

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.

Steady-state temperature determination on the base of hysteresis loop energy for CuZn37 brass

NASA Astrophysics Data System (ADS)

Lipski, Adam; Skibicki, Dariusz; Pejkowski, Łukasz

2017-03-01

This paper presents the verification of the relationship between the temperature and the hysteresis loop energy for the CuZn37 brass under multiaxial fatigue loading. Fatigue tests were performed on the hollow specimens subjected to fully reversed tension-compression, torsion, proportional loading, 90° out-of-phase non-proportional loading and two another non-proportional loadings with frequency differences. All test were strain-controlled. Calculations of a plastic strain energy were based on midlife strain hysteresis loops data. The calculated specimen temperatures were compared with temperatures observed by thermographic camera.

Promoting Graphical Thinking: Using Temperature and a Graphing Calculator to Teach Kinetics Concepts

ERIC Educational Resources Information Center

Cortes-Figueroa, Jose E.; Moore-Russo, Deborah A.

2004-01-01

A combination of graphical thinking with chemical and physical theories in the classroom is encouraged by using the Calculator-Based Laboratory System (CBL) with a temperature sensor and graphing calculator. The theory of first-order kinetics is logically explained with the aid of the cooling or heating of the metal bead of the CBL's temperature…

Online plasma calculator

NASA Astrophysics Data System (ADS)

Wisniewski, H.; Gourdain, P.-A.

2017-10-01

APOLLO is an online, Linux based plasma calculator. Users can input variables that correspond to their specific plasma, such as ion and electron densities, temperatures, and external magnetic fields. The system is based on a webserver where a FastCGI protocol computes key plasma parameters including frequencies, lengths, velocities, and dimensionless numbers. FastCGI was chosen to overcome security problems caused by JAVA-based plugins. The FastCGI also speeds up calculations over PHP based systems. APOLLO is built upon the WT library, which turns any web browser into a versatile, fast graphic user interface. All values with units are expressed in SI units except temperature, which is in electron-volts. SI units were chosen over cgs units because of the gradual shift to using SI units within the plasma community. APOLLO is intended to be a fast calculator that also provides the user with the proper equations used to calculate the plasma parameters. This system is intended to be used by undergraduates taking plasma courses as well as graduate students and researchers who need a quick reference calculation.

Comparison of MODIS Land Surface Temperature and Air Temperature over the Continental USA Meteorological Stations

NASA Technical Reports Server (NTRS)

Zhang, Ping; Bounoua, Lahouari; Imhoff, Marc L.; Wolfe, Robert E.; Thome, Kurtis

2014-01-01

The National Land Cover Database (NLCD) Impervious Surface Area (ISA) and MODIS Land Surface Temperature (LST) are used in a spatial analysis to assess the surface-temperature-based urban heat island's (UHIS) signature on LST amplitude over the continental USA and to make comparisons to local air temperatures. Air-temperature-based UHIs (UHIA), calculated using the Global Historical Climatology Network (GHCN) daily air temperatures, are compared with UHIS for urban areas in different biomes during different seasons. NLCD ISA is used to define urban and rural temperatures and to stratify the sampling for LST and air temperatures. We find that the MODIS LST agrees well with observed air temperature during the nighttime, but tends to overestimate it during the daytime, especially during summer and in nonforested areas. The minimum air temperature analyses show that UHIs in forests have an average UHIA of 1 C during the summer. The UHIS, calculated from nighttime LST, has similar magnitude of 1-2 C. By contrast, the LSTs show a midday summer UHIS of 3-4 C for cities in forests, whereas the average summer UHIA calculated from maximum air temperature is close to 0 C. In addition, the LSTs and air temperatures difference between 2006 and 2011 are in agreement, albeit with different magnitude.

Evaluation of steam sterilization processes: comparing calculations using temperature data and biointegrator reduction data and calculation of theoretical temperature difference.

PubMed

Lundahl, Gunnel

2007-01-01

When calculating of the physical F121.1 degrees c-value by the equation F121.1 degrees C = t x 10(T-121.1/z the temperature (T), in combination with the z-value, influences the F121.1 degrees c-value exponentially. Because the z-value for spores of Geobacillus stearothermophilus often varies between 6 and 9, the biological F-value (F(Bio) will not always correspond to the F0-value based on temperature records from the sterilization process calculated with a z-value of 10, even if the calibration of both of them are correct. Consequently an error in calibration of thermocouples and difference in z-values influences the F121.1 degrees c-values logarithmically. The paper describes how results from measurements with different z-values can be compared. The first part describes the mathematics of a calculation program, which makes it easily possible to compare F0-values based on temperature records with the F(BIO)-value based on analysis of bioindicators such as glycerin-water-suspension sensors. For biological measurements, a suitable bioindicator with a high D121-value can be used (such a bioindicator can be manufactured as described in the article "A Method of Increasing Test Range and Accuracy of Bioindicators-Geobacillus stearothermophilus Spores"). By the mathematics and calculations described in this macro program it is possible to calculate for every position the theoretical temperature difference (deltaT(th)) needed to explain the difference in results between the thermocouple and the biointegrator. Since the temperature difference is a linear function and constant all over the process this value is an indication of the magnitude of an error. A graph and table from these calculations gives a picture of the run. The second part deals with product characteristics, the sterilization processes, loading patterns. Appropriate safety margins have to be chosen in the development phase of a sterilization process to achieve acceptable safety limits. Case studies are discussed and experiences are shared.

Prediction of Quality Change During Thawing of Frozen Tuna Meat by Numerical Calculation I

NASA Astrophysics Data System (ADS)

Murakami, Natsumi; Watanabe, Manabu; Suzuki, Toru

A numerical calculation method has been developed to determine the optimum thawing method for minimizing the increase of metmyoglobin content (metMb%) as an indicator of color changes in frozen tuna meat during thawing. The calculation method is configured the following two steps: a) calculation of temperature history in each part of frozen tuna meat during thawing by control volume method under the assumption of one-dimensional heat transfer, and b) calculation of metMb% based on the combination of calculated temperature history, Arrenius equation and the first-order reaction equation for the increase rate of metMb%. Thawing experiments for measuring temperature history of frozen tuna meat were carried out under the conditions of rapid thawing and slow thawing to compare the experimental data with calculated temperature history as well as the increase of metMb%. The results were coincident with the experimental data. The proposed simulation method would be useful for predicting the optimum thawing conditions in terms of metMb%.

Ab initio simulations of molten Ni alloys

NASA Astrophysics Data System (ADS)

Woodward, Christopher; Asta, Mark; Trinkle, Dallas R.; Lill, James; Angioletti-Uberti, Stefano

2010-06-01

Convective instabilities responsible for misoriented grains in directionally solidified turbine airfoils are produced by variations in liquid-metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni-based alloys, required for modeling these instabilities, are calculated using ab initio molecular dynamics simulations. Equations of state are derived from constant number-volume-temperature ensembles at 1830 and 1750 K for elemental, binary (Ni-X, X=Al, W, Re, and Ta) and ternary (Ni-Al-X, X=W, Re, and Ta) Ni alloys. Calculated molar volumes agree to within 0.6%-1.8% of available measurements. Predictions are used to investigate the range of accuracy of a parameterization of molar volumes with composition and temperature based on measurements of binary alloys. Structural analysis reveals a pronounced tendency for icosahedral short-range order for Ni-W and Ni-Re alloys and the calculations provide estimates of diffusion rates and their dependence on compositions and temperature.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

Temperature-dependence of the QCD topological susceptibility

NASA Astrophysics Data System (ADS)

Kovacs, Tamas G.

2018-03-01

We recently obtained an estimate of the axion mass based on the hypothesis that axions make up most of the dark matter in the universe. A key ingredient for this calculation was the temperature-dependence of the topological susceptibility of full QCD. Here we summarize the calculation of the susceptibility in a range of temperatures from well below the finite temperature cross-over to around 2 GeV. The two main difficulties of the calculation are the unexpectedly slow convergence of the susceptibility to its continuum limit and the poor sampling of nonzero topological sectors at high temperature. We discuss how these problems can be solved by two new techniques, the first one with reweighting using the quark zero modes and the second one with the integration method.

Comparison study on the calculation formula of evaporation mass flux through the plane vapour-liquid interface

NASA Astrophysics Data System (ADS)

Zhang, L.; Li, Y. R.; Zhou, L. Q.; Wu, C. M.

2017-11-01

In order to understand the influence of various factors on the evaporation rate on the vapor-liquid interface, the evaporation process of water in pure steam environment was calculated based on the statistical rate theory (SRT), and the results were compared with those from the traditional Hertz-Knudsen equation. It is found that the evaporation rate on the vapor-liquid interface increases with the increase of evaporation temperature and evaporation temperature difference and the decrease of vapor pressure. When the steam is in a superheated state, even if the temperature of the liquid phase is lower than that of the vapor phase, the evaporation may also occur on the vapor-liquid interface; at this time, the absolute value of the critical temperature difference for occurring evaporation decreases with the increase of vapor pressure. When the evaporation temperature difference is smaller, the theoretical calculation results based on the SRT are basically the same as the predicated results from the Hertz-Knudsen equation; but the deviation between them increases with the increase of temperature difference.

Promising thermoelectric properties of phosphorenes.

PubMed

Sevik, Cem; Sevinçli, Hâldun

2016-09-02

Electronic, phononic, and thermoelectric transport properties of single layer black- and blue-phosphorene structures are investigated with first-principles based ballistic electron and phonon transport calculations employing hybrid functionals. The maximum values of room temperature thermoelectric figure of merit, ZT corresponding to armchair and zigzag directions of black-phosphorene, ∼0.5 and ∼0.25, are calculated as rather smaller than those obtained with first-principles based semiclassical Boltzmann transport theory calculations. On the other hand, the maximum value of room temperature ZT of blue-phosphorene is predicted to be substantially high and remarkable values as high as 2.5 are obtained for elevated temperatures. Besides the fact that these figures are obtained at the ballistic limit, our findings mark the strong possibility of high thermoelectric performance of blue-phosphorene in new generation thermoelectric applications.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures.

PubMed

Cochrane, T T; Cochrane, T A

2016-01-01

To demonstrate that the authors' new "aqueous solution vs pure water" equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. The authors experimented with their new equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of "free" water molecules per unit volume of solution, "Nf," and (c) the "t" factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate Nf was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors' equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. The provisional equations formulated to calculate Nf, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of Nf using recorded relative density data at 20 °C. They were subsequently used to estimate Nf values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors' equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Following work to measure the relative densities of aqueous solutions for the calculation of Nf values and the determination of definitive t values up to and beyond bodily temperatures, the authors' equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance.

The connection characteristics of flux pinned docking interface

NASA Astrophysics Data System (ADS)

Zhang, Mingliang; Han, Yanjun; Guo, Xing; Zhao, Cunbao; Deng, Feiyue

2017-03-01

This paper presents the mechanism and potential advantages of flux pinned docking interface mainly composed of a high temperature superconductor and an electromagnet. In order to readily assess the connection characteristics of flux pinned docking interface, the force between a high temperature superconductor and an electromagnet needs to be investigated. Based on the magnetic dipole method and the Ampere law method, the force between two current coils can be compared, which shows that the Ampere law method has the higher calculated accuracy. Based on the improved frozen image model and the Ampere law method, the force between high temperature superconductor bulk and permanent magnet can be calculated, which is validated experimentally. Moreover, the force between high temperature superconductor and electromagnet applied to flux pinned docking interface is able to be predicted and analyzed. The connection stiffness between high temperature superconductor and permanent magnet can be calculated based on the improved frozen image model and Hooke's law. The relationship between the connection stiffness and field cooling height is analyzed. Furthermore, the connection stiffness of the flux pinned docking interface is predicted and optimized, and its effective working range is defined and analyzed in case of some different parameters.

Investigations of Reactive Processes at Temperatures Relevant to the Hypersonic Flight Regime

DTIC Science & Technology

2014-10-31

molecule is constructed based on high- level ab-initio calculations and interpolated using the reproducible kernel Hilbert space (RKHS) method and...a potential energy surface (PES) for the ground state of the NO2 molecule is constructed based on high- level ab initio calculations and interpolated...between O(3P) and NO(2Π) at higher temperatures relevant to the hypersonic flight regime of reentering space- crafts. At a more fundamental level , we

Rainflow Algorithm-Based Lifetime Estimation of Power Semiconductors in Utility Applications

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

GopiReddy, Lakshmi Reddy; Tolbert, Leon M.; Ozpineci, Burak

Rainflow algorithms are one of the popular counting methods used in fatigue and failure analysis in conjunction with semiconductor lifetime estimation models. However, the rain-flow algorithm used in power semiconductor reliability does not consider the time-dependent mean temperature calculation. The equivalent temperature calculation proposed by Nagode et al. is applied to semiconductor lifetime estimation in this paper. A month-long arc furnace load profile is used as a test profile to estimate temperatures in insulated-gate bipolar transistors (IGBTs) in a STATCOM for reactive compensation of load. In conclusion, the degradation in the life of the IGBT power device is predicted basedmore » on time-dependent temperature calculation.« less

Rainflow Algorithm-Based Lifetime Estimation of Power Semiconductors in Utility Applications

DOE PAGES

GopiReddy, Lakshmi Reddy; Tolbert, Leon M.; Ozpineci, Burak; ...

2015-07-15

Rainflow algorithms are one of the popular counting methods used in fatigue and failure analysis in conjunction with semiconductor lifetime estimation models. However, the rain-flow algorithm used in power semiconductor reliability does not consider the time-dependent mean temperature calculation. The equivalent temperature calculation proposed by Nagode et al. is applied to semiconductor lifetime estimation in this paper. A month-long arc furnace load profile is used as a test profile to estimate temperatures in insulated-gate bipolar transistors (IGBTs) in a STATCOM for reactive compensation of load. In conclusion, the degradation in the life of the IGBT power device is predicted basedmore » on time-dependent temperature calculation.« less

Calculation of the solvus temperature of metastable phases in the Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

Vasilyev, A. A.; Gruzdev, A. S.; Kuz'min, N. L.

2011-09-01

A procedure has been proposed for the self-consistent calculation of the solvus temperatures of metastable phase precipitates in Al-Mg-Si alloys and the specific energy of their interface with the aluminum matrix. The procedure is based on the results of experimental studies on the kinetics of formation of these precipitates during decomposition of supersaturated solid solutions of quenched Al-Mg-Si alloys, which were carried out by measuring the Young's modulus and electrical resistivity. On the basis of the obtained set of solvus temperatures of the β″-phase, an empirical formula has been proposed for calculating this temperature as a function of the chemical composition of the initial solid solution.

A physically based analytical spatial air temperature and humidity model

Treesearch

Yang Yang; Theodore A. Endreny; David J. Nowak

2013-01-01

Spatial variation of urban surface air temperature and humidity influences human thermal comfort, the settling rate of atmospheric pollutants, and plant physiology and growth. Given the lack of observations, we developed a Physically based Analytical Spatial Air Temperature and Humidity (PASATH) model. The PASATH model calculates spatial solar radiation and heat...

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

Komppula, J., E-mail: jani.komppula@jyu.fi; Tarvainen, O.

A theoretical framework for power dissipation in low temperature plasmas in corona equilibrium is developed. The framework is based on fundamental conservation laws and reaction cross sections and is only weakly sensitive to plasma parameters, e.g., electron temperature and density. The theory is applied to low temperature atomic and molecular hydrogen laboratory plasmas for which the plasma heating power dissipation to photon emission, ionization, and chemical potential is calculated. The calculated photon emission is compared to recent experimental results.

Simulation of the real efficiencies of high-efficiency silicon solar cells

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

Sachenko, A. V., E-mail: sach@isp.kiev.ua; Skrebtii, A. I.; Korkishko, R. M.

The temperature dependences of the efficiency η of high-efficiency solar cells based on silicon are calculated. It is shown that the temperature coefficient of decreasing η with increasing temperature decreases as the surface recombination rate decreases. The photoconversion efficiency of high-efficiency silicon-based solar cells operating under natural (field) conditions is simulated. Their operating temperature is determined self-consistently by simultaneously solving the photocurrent, photovoltage, and energy-balance equations. Radiative and convective cooling mechanisms are taken into account. It is shown that the operating temperature of solar cells is higher than the ambient temperature even at very high convection coefficients (~300 W/m{sup 2}more » K). Accordingly, the photoconversion efficiency in this case is lower than when the temperature of the solar cells is equal to the ambient temperature. The calculated dependences for the open-circuit voltage and the photoconversion efficiency of high-quality silicon solar cells under concentrated illumination are discussed taking into account the actual temperature of the solar cells.« less

A new leakage measurement method for damaged seal material

NASA Astrophysics Data System (ADS)

Wang, Shen; Yao, Xue Feng; Yang, Heng; Yuan, Li; Dong, Yi Feng

2018-07-01

In this paper, a new leakage measurement method based on the temperature field and temperature gradient field is proposed for detecting the leakage location and measuring the leakage rate in damaged seal material. First, a heat transfer leakage model is established, which can calculate the leakage rate based on the temperature gradient field near the damaged zone. Second, a finite element model of an infinite plate with a damaged zone is built to calculate the leakage rate, which fits the simulated leakage rate well. Finally, specimens in a tubular rubber seal with different damage shapes are used to conduct the leakage experiment, validating the correctness of this new measurement principle for the leakage rate and the leakage position. The results indicate the feasibility of the leakage measurement method for damaged seal material based on the temperature gradient field from infrared thermography.

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys (Preprint)

DTIC Science & Technology

2011-10-01

in liquid–metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni -based alloys ...temperature across the solidification zone. Here, fundamental properties of molten Ni -based alloys , required for modeling these instabilities, are...temperature is assessed in model Ni -Al-W and RENE-N4 alloys . Calculations are performed using a recently implemented constant pressure methodology (NPT) which

Calculation of thermodynamic functions of aluminum plasma for high-energy-density systems

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

Shumaev, V. V., E-mail: shumaev@student.bmstu.ru

The results of calculating the degree of ionization, the pressure, and the specific internal energy of aluminum plasma in a wide temperature range are presented. The TERMAG computational code based on the Thomas–Fermi model was used at temperatures T > 105 K, and the ionization equilibrium model (Saha model) was applied at lower temperatures. Quantitatively similar results were obtained in the temperature range where both models are applicable. This suggests that the obtained data may be joined to produce a wide-range equation of state.

Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Androulaki, Eleni; Vergadou, Niki; Ramos, Javier; Economou, Ioannis G.

2012-06-01

Molecular dynamics (MD) simulations have been performed in order to investigate the properties of [C n mim+][Tf2N-] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atmospheric pressure (1 bar). A previously developed methodology for the calculation of the charge distribution that incorporates ab initio quantum mechanical calculations based on density functional theory (DFT) was used to calculate the partial charges for the classical molecular simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodynamic (density, thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation's alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodynamic (primary and derivative) and structural properties are in good agreement with the experimental data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures.

A passive microwave technique for estimating rainfall and vertical structure information from space. Part 1: Algorithm description

NASA Technical Reports Server (NTRS)

Kummerow, Christian; Giglio, Louis

1994-01-01

This paper describes a multichannel physical approach for retrieving rainfall and vertical structure information from satellite-based passive microwave observations. The algorithm makes use of statistical inversion techniques based upon theoretically calculated relations between rainfall rates and brightness temperatures. Potential errors introduced into the theoretical calculations by the unknown vertical distribution of hydrometeors are overcome by explicity accounting for diverse hydrometeor profiles. This is accomplished by allowing for a number of different vertical distributions in the theoretical brightness temperature calculations and requiring consistency between the observed and calculated brightness temperatures. This paper will focus primarily on the theoretical aspects of the retrieval algorithm, which includes a procedure used to account for inhomogeneities of the rainfall within the satellite field of view as well as a detailed description of the algorithm as it is applied over both ocean and land surfaces. The residual error between observed and calculated brightness temperatures is found to be an important quantity in assessing the uniqueness of the solution. It is further found that the residual error is a meaningful quantity that can be used to derive expected accuracies from this retrieval technique. Examples comparing the retrieved results as well as the detailed analysis of the algorithm performance under various circumstances are the subject of a companion paper.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

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

Cochrane, T. T., E-mail: agteca@hotmail.com; Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz

Purpose: To demonstrate that the authors’ new “aqueous solution vs pure water” equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. Methods: The authors experimented with their newmore » equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of “free” water molecules per unit volume of solution, “N{sub f},” and (c) the “t” factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate N{sub f} was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors’ equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. Results: The provisional equations formulated to calculate N{sub f}, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of N{sub f} using recorded relative density data at 20 °C. They were subsequently used to estimate N{sub f} values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors’ equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Conclusions: Following work to measure the relative densities of aqueous solutions for the calculation of N{sub f} values and the determination of definitive t values up to and beyond bodily temperatures, the authors’ equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance.« less

Effects of Solid Solution Strengthening Elements Mo, Re, Ru, and W on Transition Temperatures in Nickel-Based Superalloys with High γ'-Volume Fraction: Comparison of Experiment and CALPHAD Calculations

NASA Astrophysics Data System (ADS)

Ritter, Nils C.; Sowa, Roman; Schauer, Jan C.; Gruber, Daniel; Goehler, Thomas; Rettig, Ralf; Povoden-Karadeniz, Erwin; Koerner, Carolin; Singer, Robert F.

2018-06-01

We prepared 41 different superalloy compositions by an arc melting, casting, and heat treatment process. Alloy solid solution strengthening elements were added in graded amounts, and we measured the solidus, liquidus, and γ'-solvus temperatures of the samples by DSC. The γ'-phase fraction increased as the W, Mo, and Re contents were increased, and W showed the most pronounced effect. Ru decreased the γ'-phase fraction. Melting temperatures (i.e., solidus and liquidus) were increased by addition of Re, W, and Ru (the effect increased in that order). Addition of Mo decreased the melting temperature. W was effective as a strengthening element because it acted as a solid solution strengthener and increased the fraction of fine γ'-precipitates, thus improving precipitation strengthening. Experimentally determined values were compared with calculated values based on the CALPHAD software tools Thermo-Calc (databases: TTNI8 and TCNI6) and MatCalc (database ME-NI). The ME-NI database, which was specially adapted to the present investigation, showed good agreement. TTNI8 also showed good results. The TCNI6 database is suitable for computational design of complex nickel-based superalloys. However, a large deviation remained between the experiment results and calculations based on this database. It also erroneously predicted γ'-phase separations and failed to describe the Ru-effect on transition temperatures.

Global thermal analysis of air-air cooled motor based on thermal network

NASA Astrophysics Data System (ADS)

Hu, Tian; Leng, Xue; Shen, Li; Liu, Haidong

2018-02-01

The air-air cooled motors with high efficiency, large starting torque, strong overload capacity, low noise, small vibration and other characteristics, are widely used in different department of national industry, but its cooling structure is complex, it requires the motor thermal management technology should be high. The thermal network method is a common method to calculate the temperature field of the motor, it has the advantages of small computation time and short time consuming, it can save a lot of time in the initial design phase of the motor. The domain analysis of air-air cooled motor and its cooler was based on thermal network method, the combined thermal network model was based, the main components of motor internal and external cooler temperature were calculated and analyzed, and the temperature rise test results were compared to verify the correctness of the combined thermal network model, the calculation method can satisfy the need of engineering design, and provide a reference for the initial and optimum design of the motor.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

Electron-phonon interactions are of fundamental importance in the study of the optical properties of solids at finite temperatures. Here we present a new first-principles computational technique based on the Williams-Lax theory for performing predictive calculations of the optical spectra, including quantum zero-point renormalization and indirect absorption. The calculation of the Williams-Lax optical spectra is computationally challenging, as it involves the sampling over all possible nuclear quantum states. We develop an efficient computational strategy for performing ''one-shot'' finite-temperature calculations. These require only a single optimal configuration of the atomic positions. We demonstrate our methodology for the case of Si, C, and GaAs, yielding absorption coefficients in good agreement with experiment. This work opens the way for systematic calculations of optical spectra at finite temperature. This work was supported by the UK EPSRC (EP/J009857/1 and EP/M020517/) and the Leverhulme Trust (RL-2012-001), and the Graphene Flagship (EU-FP7-604391).

[Gas Concentration Measurement Based on the Integral Value of Absorptance Spectrum].

PubMed

Liu, Hui-jun; Tao, Shao-hua; Yang, Bing-chu; Deng, Hong-gui

2015-12-01

The absorptance spectrum of a gas is the basis for the qualitative and quantitative analysis of the gas by the law of the Lambert-Beer. The integral value of the absorptance spectrum is an important parameter to describe the characteristics of the gas absorption. Based on the measured absorptance spectrum of a gas, we collected the required data from the database of HIT-RAN, and chose one of the spectral lines and calculated the integral value of the absorptance spectrum in the frequency domain, and then substituted the integral value into Lambert-Beer's law to obtain the concentration of the detected gas. By calculating the integral value of the absorptance spectrum we can avoid the more complicated calculation of the spectral line function and a series of standard gases for calibration, so the gas concentration measurement will be simpler and faster. We studied the changing trends of the integral values of the absorptance spectrums versus temperature. Since temperature variation would cause the corresponding variation in pressure, we studied the changing trends of the integral values of the absorptance spectrums versus both the pressure not changed with temperature and changed with the temperature variation. Based on the two cases, we found that the integral values of the absorptance spectrums both would firstly increase, then decrease, and finally stabilize with temperature increasing, but the ranges of specific changing trend were different in the two cases. In the experiments, we found that the relative errors of the integrated values of the absorptance spectrum were much higher than 1% and still increased with temperature when we only considered the change of temperature and completely ignored the pressure affected by the temperature variation, and the relative errors of the integrated values of the absorptance spectrum were almost constant at about only 1% when we considered that the pressure were affected by the temperature variation. As the integral value of the absorptance spectrum varied with temperature and the calculating error for the integral value fluctuates with ranges of temperature, in the gas measurement when we usd integral values of the absoptance spectrum, we should select a suitable temperature variation and obtain a more accurate measurement result.

Successful production of Nile and blue tilapia fry - findings based on degree days and demonstrated for earthen ponds in subtropical climates

USDA-ARS?s Scientific Manuscript database

Degree-days can be used to adjust for seasonal variation in water temperature when planning tilapia fingerling production strategies and are calculated by subtracting a threshold temperature ("biological zero") from the mean daily water temperature; the threshold temperature is the temperature below...

Line Coupling Effects in the Isotropic Raman Spectra of N2: A Quantum Calculation at Room Temperature

NASA Technical Reports Server (NTRS)

Thibault, Franck; Boulet, Christian; Ma, Qiancheng

2014-01-01

We present quantum calculations of the relaxation matrix for the Q branch of N2 at room temperature using a recently proposed N2-N2 rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.

Physics based calculation of the fine structure constant

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

Lestone, John Paul

2009-01-01

We assume that the coupling between particles and photons is defined by a surface area and a temperature, and that the square of the temperature is the inverse of the surface area ({Dirac_h}=c= 1). By making assumptions regarding stimulated emission and effects associated with the finite length of a string that forms the particle surface, the fine structure constant is calculated to be {approx}1/137.04. The corresponding calculated fundamental unit of charge is 1.6021 x 10{sup -19} C.

Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

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

Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy wasmore » modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.« less

AqSo_NaCl: Computer program to calculate p-T-V-x properties in the H2O-NaCl fluid system applied to fluid inclusion research and pore fluid calculation

NASA Astrophysics Data System (ADS)

Bakker, Ronald J.

2018-06-01

The program AqSo_NaCl has been developed to calculate pressure - molar volume - temperature - composition (p-V-T-x) properties, enthalpy, and heat capacity of the binary H2O-NaCl system. The algorithms are designed in BASIC within the Xojo programming environment, and can be operated as stand-alone project with Macintosh-, Windows-, and Unix-based operating systems. A series of ten self-instructive interfaces (modules) are developed to calculate fluid inclusion properties and pore fluid properties. The modules may be used to calculate properties of pure NaCl, the halite-liquidus, the halite-vapourus, dew-point and bubble-point curves (liquid-vapour), critical point, and SLV solid-liquid-vapour curves at temperatures above 0.1 °C (with halite) and below 0.1 °C (with ice or hydrohalite). Isochores of homogeneous fluids and unmixed fluids in a closed system can be calculated and exported to a.txt file. Isochores calculated for fluid inclusions can be corrected according to the volumetric properties of quartz. Microthermometric data, i.e. dissolution temperatures and homogenization temperatures, can be used to calculated bulk fluid properties of fluid inclusions. Alternatively, in the absence of total homogenization temperature the volume fraction of the liquid phase in fluid inclusions can be used to obtain bulk properties.

Regional potential evapotranspiration in arid climates based on temperature, topography and calculated solar radiation

NASA Astrophysics Data System (ADS)

Shevenell, Lisa

1999-03-01

Values of evapotranspiration are required for a variety of water planning activities in arid and semi-arid climates, yet data requirements are often large, and it is costly to obtain this information. This work presents a method where a few, readily available data (temperature, elevation) are required to estimate potential evapotranspiration (PET). A method using measured temperature and the calculated ratio of total to vertical radiation (after the work of Behnke and Maxey, 1969) to estimate monthly PET was applied for the months of April-October and compared with pan evaporation measurements. The test area used in this work was in Nevada, which has 124 weather stations that record sufficient amounts of temperature data. The calculated PET values were found to be well correlated (R2=0·940-0·983, slopes near 1·0) with mean monthly pan evaporation measurements at eight weather stations.In order to extrapolate these calculated PET values to areas without temperature measurements and to sites at differing elevations, the state was divided into five regions based on latitude, and linear regressions of PET versus elevation were calculated for each of these regions. These extrapolated PET values generally compare well with the pan evaporation measurements (R2=0·926-0·988, slopes near 1·0). The estimated values are generally somewhat lower than the pan measurements, in part because the effects of wind are not explicitly considered in the calculations, and near-freezing temperatures result in a calculated PET of zero at higher elevations in the spring months. The calculated PET values for April-October are 84-100% of the measured pan evaporation values. Using digital elevation models in a geographical information system, calculated values were adjusted for slope and aspect, and the data were used to construct a series of maps of monthly PET. The resultant maps show a realistic distribution of regional variations in PET throughout Nevada which inversely mimics topography. The general methods described here could be used to estimate regional PET in other arid western states (e.g. New Mexico, Arizona, Utah) and arid regions world-wide (e.g. parts of Africa).

Simulation study of temperature-dependent diffusion behaviors of Ag/Ag(001) at low substrate temperature

NASA Astrophysics Data System (ADS)

Cai, Danyun; Mo, Yunjie; Feng, Xiaofang; He, Yingyou; Jiang, Shaoji

2017-06-01

In this study, a model based on the First Principles calculations and Kinetic Monte Carlo simulation were established to study the growth characteristic of Ag thin film at low substrate temperature. On the basis of the interaction between the adatom and nearest-neighbor atoms, some simplifications and assumptions were made to categorize the diffusion behaviors of Ag adatoms on Ag(001). Then the barriers of all possible diffusion behaviors were calculated using the Climbing Image Nudged Elastic Band method (CI-NEB). Based on the Arrhenius formula, the morphology variation, which is attributed to the surface diffusion behaviors during the growth, was simulated with a temperature-dependent KMC model. With this model, a non-monotonic relation between the surface roughness and the substrate temperature (decreasing from 300 K to 100 K) were discovered. The analysis of the temperature dependence on diffusion behaviors presents a theoretical explanation of diffusion mechanism for the non-monotonic variation of roughness at low substrate temperature.

Electrical resistivity and thermal conductivity of liquid aluminum in the two-temperature state

NASA Astrophysics Data System (ADS)

Petrov, Yu V.; Inogamov, N. A.; Mokshin, A. V.; Galimzyanov, B. N.

2018-01-01

The electrical resistivity and thermal conductivity of liquid aluminum in the two-temperature state is calculated by using the relaxation time approach and structural factor of ions obtained by molecular dynamics simulation. Resistivity witin the Ziman-Evans approach is also considered to be higher than in the approach with previously calculated conductivity via the relaxation time. Calculations based on the construction of the ion structural factor through the classical molecular dynamics and kinetic equation for electrons are more economical in terms of computing resources and give results close to the Kubo-Greenwood with the quantum molecular dynamics calculations.

[Study of the effect of heat source separation distance on plasma physical properties in laser-pulsed GMAW hybrid welding based on spectral diagnosis technique].

PubMed

Liao, Wei; Hua, Xue-Ming; Zhang, Wang; Li, Fang

2014-05-01

In the present paper, the authors calculated the plasma's peak electron temperatures under different heat source separation distance in laser- pulse GMAW hybrid welding based on Boltzmann spectrometry. Plasma's peak electron densities under the corresponding conditions were also calculated by using the Stark width of the plasma spectrum. Combined with high-speed photography, the effect of heat source separation distance on electron temperature and electron density was studied. The results show that with the increase in heat source separation distance, the electron temperatures and electron densities of laser plasma did not changed significantly. However, the electron temperatures of are plasma decreased, and the electron densities of are plasma first increased and then decreased.

Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes

DOE PAGES

Sjostrom, Travis; Daligault, Jerome

2014-10-10

Here, we develop and implement a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation of density functional theory. The results for hydrogen and aluminum are in very good agreement with Kohn-Sham (orbital-based) density functional theory and path integral Monte Carlo calculations for microscopic features such as the electron density as well as the equation of state. The present approach does not scale with temperature and hence extends to higher temperatures than is accessible in the Kohn-Sham method and lowermore » temperatures than is accessible by path integral Monte Carlo calculations, while being significantly less computationally expensive than either of those two methods.« less

A first-principles study of elastic and diffusion properties of magnesium based alloys

NASA Astrophysics Data System (ADS)

Ganeshan, Swetha

2011-12-01

In this thesis, the influence of alloying elements on the elastic and diffusion properties of Magnesium (Mg) has been studied based on first-principles density functional theory. The stress-strain method has been used to predict the elastic constants of the Mg based alloys studied herein. This method involves calculating the resultant change in stress due to application of strain. The validity of this method has been successfully tested for both 0K as well as at finite temperatures. The elastic constants predicted in this work have been correlated to ductility, fracture toughness, stiffness, elastic anisotropy and bond directionality, thus providing a better understanding of the influence of alloying elements on the mechanical and physical properties of Mg. Elastic constants, as a function of temperature have been predicted using first-principles quasi-static approximation. In this approach elastic stiffness coefficients calculated with respect to volume (cij( V)) have been correlated to the equilibrium volume as a function of temperature V(T) from phonon calculations to obtain temperature dependence of elastic stiffness coefficients cij(T). To compare our calculated temperature dependent elastic constants with that of experiments an isentropic correction term has been introduced. It is seen that the influence of this isentropic correction term on the elastic constants becomes significant at high temperatures. The quasi-static approximation has been primarily applied to calculate temperature dependent elastic constants of Mg2Ge, Mg2Si, Mg 2Sn and Mg2Pb. In the case of dilute Mg alloys, a 36 atom supercell with 35 atoms of Mg and one atom of the alloying impurity has been used for calculating the corresponding elastic constants. It is seen that there is a direct correspondence between the trends in the elastic constants and the lattice parameters of all the Mg based alloys studied herein. Elements that cause a decrease (increase) in the lattice constants result in an increase (decrease) in the bulk modulus. Self-diffusion calculations of Mg have been performed within both LDA and GGA. It is seen that, in the absence of surface corrections, while results of the two approximations (i.e. LDA and GGA) bound experimental data, better agreement is seen with respect to results from LDA, in comparison with experimental measurements. The effect of thermal expansion on the diffusivity of Mg has been studied using both HA and QHA. It is seen that the influence of anharmonicity on the diffusivity of Mg is negligible. Self-diffusion of Mg is faster in the basal plane than between adjacent basal planes. Partial correlation factors corresponding to the diffusion of a Mg atom from one basal plane to the adjacent basal plane, i.e. fBx and fBz, decrease with temperature whereas the partial correlation factor corresponding to the diffusion of Mg atom within the basal plane, i.e. fAx , increases with temperature. The ratio of jump frequencies w⊥/w∥ for self-diffusion of Mg increase with increase in temperature. The method used to calculate self-diffusion coefficients has been extended to compute impurity diffusion coefficients of Al, Ca, Sn and Zn in Mg. For these calculations, a 36 atom supercell with 1 vacant site and 1 impurity has been used. The 8-frequencey model has been implemented to obtain the different atom jump frequencies in order to calculate impurity diffusion coefficients in Mg. The trend in the impurity diffusion coefficients, with the exception of DZn-Mg is as follows: D Mg-Ca>DMg>DMg-Sn> DMg-Al. For impurity diffusion of Zn in Mg, at high temperatures DMg-Zn overlaps with that of DMg-Al , while at low temperatures it overlaps with that of D Mg-Sn. The different atom jump frequencies computed during the diffusion calculations are seen to be temperature dependent, increasing with increase in temperature. The correlation factors for all the alloy systems considered herein, is close to 1. This is expected to be due to the close packing of Mg lattice. (Abstract shortened by UMI.)

Fiber-optical method of pyrometric measurement of melts temperature

NASA Astrophysics Data System (ADS)

Zakharenko, V. A.; Veprikova, Ya R.

2018-01-01

There is a scientific problem of non-contact measurement of the temperature of metal melts now. The problem is related to the need to achieve the specified measurement errors in conditions of uncertainty of the blackness coefficients of the radiating surfaces. The aim of this work is to substantiate the new method of measurement in which the influence of the blackness coefficient is eliminated. The task consisted in calculating the design and material of special crucible placed in the molten metal, which is an emitter in the form of blackbody (BB). The methods are based on the classical concepts of thermal radiation and calculations based on the Planck function. To solve the problem, the geometry of the crucible was calculated on the basis of the Goofy method which forms the emitter of a blackbody at the immersed in the melt. The paper describes the pyrometric device based on fiber optic pyrometer for temperature measurement of melts, which implements the proposed method of measurement using a special crucible. The emitter is formed by the melt in this crucible, the temperature within which is measured by means of fiber optic pyrometer. Based on the results of experimental studies, the radiation coefficient ε‧ > 0.999, which confirms the theoretical and computational justification is given in the article

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

Estimates of Stellar Weak Interaction Rates for Nuclei in the Mass Range A=65-80

NASA Astrophysics Data System (ADS)

Pruet, Jason; Fuller, George M.

2003-11-01

We estimate lepton capture and emission rates, as well as neutrino energy loss rates, for nuclei in the mass range A=65-80. These rates are calculated on a temperature/density grid appropriate for a wide range of astrophysical applications including simulations of late time stellar evolution and X-ray bursts. The basic inputs in our single-particle and empirically inspired model are (i) experimentally measured level information, weak transition matrix elements, and lifetimes, (ii) estimates of matrix elements for allowed experimentally unmeasured transitions based on the systematics of experimentally observed allowed transitions, and (iii) estimates of the centroids of the GT resonances motivated by shell model calculations in the fp shell as well as by (n, p) and (p, n) experiments. Fermi resonances (isobaric analog states) are also included, and it is shown that Fermi transitions dominate the rates for most interesting proton-rich nuclei for which an experimentally determined ground state lifetime is unavailable. For the purposes of comparing our results with more detailed shell model based calculations we also calculate weak rates for nuclei in the mass range A=60-65 for which Langanke & Martinez-Pinedo have provided rates. The typical deviation in the electron capture and β-decay rates for these ~30 nuclei is less than a factor of 2 or 3 for a wide range of temperature and density appropriate for presupernova stellar evolution. We also discuss some subtleties associated with the partition functions used in calculations of stellar weak rates and show that the proper treatment of the partition functions is essential for estimating high-temperature β-decay rates. In particular, we show that partition functions based on unconverged Lanczos calculations can result in errors in estimates of high-temperature β-decay rates.

Effect of temperature on the electronic instability and the crystalline phase change at low temperature of V3Si type compounds

NASA Technical Reports Server (NTRS)

Labbe, J.; Friedel, J.

1977-01-01

Equations assuming a Jahn-Teller type effect for the d band electrons in V3Si compounds are given, and the results of free-energy change calculations by using some approximations based on these equations are depicted. The tetragonal structure is converted to cubic as the temperature rises past T sub m which is calculated as 13 K. by the Batterman-Barrett method and is measured to be 20-5 K. Other parameters such as change of C sub p with temperature are predicted better.

Assessment of two-temperature kinetic model for dissociating and weakly-ionizing nitrogen

NASA Technical Reports Server (NTRS)

Park, C.

1986-01-01

The validity of the author's two-temperature, chemical/kinetic model which the author has recently improved is assessed by comparing the calculated results with the existing experimental data for nitrogen in the dissociating and weakly ionizing regime produced behind a normal shock wave. The computer program Shock Tube Radiation Program (STRAP) based on the two-temperature model is used in calculating the flow properties behind the shock wave and the Nonequilibrium Air Radiation (NEQAIR) program, in determining the radiative characteristics of the flow. Both programs were developed earlier. Comparison is made between the calculated and the existing shock tube data on (1) spectra in the equilibrium region, (2) rotational temperature of the N2(+) B state, (3) vibrational temperature of the N2(+) B state, (4) electronic excitation temperature of the N2 B state, (5) the shape of time-variation of radiation intensities, (6) the times to reach the peak in radiation intensity and equilibrium, and (7) the ratio of nonequilibrium to equilibrium radiative heat fluxes. Good agreement is seen between the experimental data and the present calculation except for the vibrational temperature. A possible reason for the discrepancy is given.

Development code for sensitivity and uncertainty analysis of input on the MCNPX for neutronic calculation in PWR core

NASA Astrophysics Data System (ADS)

Hartini, Entin; Andiwijayakusuma, Dinan

2014-09-01

This research was carried out on the development of code for uncertainty analysis is based on a statistical approach for assessing the uncertainty input parameters. In the butn-up calculation of fuel, uncertainty analysis performed for input parameters fuel density, coolant density and fuel temperature. This calculation is performed during irradiation using Monte Carlo N-Particle Transport. The Uncertainty method based on the probabilities density function. Development code is made in python script to do coupling with MCNPX for criticality and burn-up calculations. Simulation is done by modeling the geometry of PWR terrace, with MCNPX on the power 54 MW with fuel type UO2 pellets. The calculation is done by using the data library continuous energy cross-sections ENDF / B-VI. MCNPX requires nuclear data in ACE format. Development of interfaces for obtaining nuclear data in the form of ACE format of ENDF through special process NJOY calculation to temperature changes in a certain range.

Development code for sensitivity and uncertainty analysis of input on the MCNPX for neutronic calculation in PWR core

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

Hartini, Entin, E-mail: entin@batan.go.id; Andiwijayakusuma, Dinan, E-mail: entin@batan.go.id

2014-09-30

This research was carried out on the development of code for uncertainty analysis is based on a statistical approach for assessing the uncertainty input parameters. In the butn-up calculation of fuel, uncertainty analysis performed for input parameters fuel density, coolant density and fuel temperature. This calculation is performed during irradiation using Monte Carlo N-Particle Transport. The Uncertainty method based on the probabilities density function. Development code is made in python script to do coupling with MCNPX for criticality and burn-up calculations. Simulation is done by modeling the geometry of PWR terrace, with MCNPX on the power 54 MW with fuelmore » type UO2 pellets. The calculation is done by using the data library continuous energy cross-sections ENDF / B-VI. MCNPX requires nuclear data in ACE format. Development of interfaces for obtaining nuclear data in the form of ACE format of ENDF through special process NJOY calculation to temperature changes in a certain range.« less

Real-Time Aircraft Engine-Life Monitoring

NASA Technical Reports Server (NTRS)

Klein, Richard

2014-01-01

This project developed an inservice life-monitoring system capable of predicting the remaining component and system life of aircraft engines. The embedded system provides real-time, inflight monitoring of the engine's thrust, exhaust gas temperature, efficiency, and the speed and time of operation. Based upon this data, the life-estimation algorithm calculates the remaining life of the engine components and uses this data to predict the remaining life of the engine. The calculations are based on the statistical life distribution of the engine components and their relationship to load, speed, temperature, and time.

Estimating evaporative vapor generation from automobiles based on parking activities.

PubMed

Dong, Xinyi; Tschantz, Michael; Fu, Joshua S

2015-07-01

A new approach is proposed to quantify the evaporative vapor generation based on real parking activity data. As compared to the existing methods, two improvements are applied in this new approach to reduce the uncertainties: First, evaporative vapor generation from diurnal parking events is usually calculated based on estimated average parking duration for the whole fleet, while in this study, vapor generation rate is calculated based on parking activities distribution. Second, rather than using the daily temperature gradient, this study uses hourly temperature observations to derive the hourly incremental vapor generation rates. The parking distribution and hourly incremental vapor generation rates are then adopted with Wade-Reddy's equation to estimate the weighted average evaporative generation. We find that hourly incremental rates can better describe the temporal variations of vapor generation, and the weighted vapor generation rate is 5-8% less than calculation without considering parking activity. Copyright © 2015 Elsevier Ltd. All rights reserved.

Hyperheat: a thermal signature model for super- and hypersonic missiles

NASA Astrophysics Data System (ADS)

van Binsbergen, S. A.; van Zelderen, B.; Veraar, R. G.; Bouquet, F.; Halswijk, W. H. C.; Schleijpen, H. M. A.

2017-10-01

In performance prediction of IR sensor systems for missile detection, apart from the sensor specifications, target signatures are essential variables. Very often, for velocities up to Mach 2-2.5, a simple model based on the aerodynamic heating of a perfect gas was used to calculate the temperatures of missile targets. This typically results in an overestimate of the target temperature with correspondingly large infrared signatures and detection ranges. Especially for even higher velocities, this approach is no longer accurate. Alternatives like CFD calculations typically require more complex sets of inputs and significantly more computing power. The MATLAB code Hyperheat was developed to calculate the time-resolved skin temperature of axisymmetric high speed missiles during flight, taking into account the behaviour of non-perfect gas and proper heat transfer to the missile surface. Allowing for variations in parameters like missile shape, altitude, atmospheric profile, angle of attack, flight duration and super- and hypersonic velocities up to Mach 30 enables more accurate calculations of the actual target temperature. The model calculates a map of the skin temperature of the missile, which is updated over the flight time of the missile. The sets of skin temperature maps are calculated within minutes, even for >100 km trajectories, and can be easily converted in thermal infrared signatures for further processing. This paper discusses the approach taken in Hyperheat. Then, the thermal signature of a set of typical missile threats is calculated using both the simple aerodynamic heating model and the Hyperheat code. The respective infrared signatures are compared, as well as the difference in the corresponding calculated detection ranges.

Line mixing calculation in the ν 6Q-branches of N 2-broadened CH 3Br at low temperatures

NASA Astrophysics Data System (ADS)

Gomez, L.; Tran, H.; Jacquemart, D.

2009-07-01

In an early study [H. Tran, D. Jacquemart, J.Y. Mandin, N. Lacome, JQSRT 109 (2008) 119-131], line mixing effects of the ν 6 band of methyl bromide were observed and modeled at room temperature. In the present work, line mixing effects have been considered at low temperatures using state-to-state collisional rates which were modeled by a fitting law based on the energy gap and a few fitting parameters. To validate the model, several spectra of methyl bromide perturbed by nitrogen have been recorded at various temperatures (205-299 K) and pressures (230-825 hPa). Comparisons between measured spectra and calculations using both direct calculation from relaxation operator and Rosenkranz profile have been performed showing improvement compared to the usual Lorentz profile. Note that the temperature dependence of the spectroscopic parameters has been taken into account using results of previous studies.

Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

2017-04-01

A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress. The approach is used to develop a relationship between the temperature dependence of the step free energy (γst) and step excess quantities for energy and stress that can be readily calculated by atomistic simulations. We demonstrate the application of this formalism in thermodynamic-integration (TI) calculations of the step free energy, based on molecular-dynamics simulations, considering <110 > steps on the {111 } surface of a classical potential model for elemental Cu. In this application we employ the Frenkel-Ladd approach to compute the reference value of γst for the TI calculations. Calculated results for excess energy and stress show relatively weak temperature dependencies up to a homologous temperature of approximately 0.6, above which these quantities increase strongly and the step stress becomes more isotropic. From the calculated excess quantities we compute γst over the temperature range from zero up to the melting point (Tm). We find that γst remains finite up to Tm, indicating the absence of a roughening temperature for this {111 } surface facet, but decreases by roughly fifty percent from the zero-temperature value. The strongest temperature dependence occurs above homologous temperatures of approximately 0.6, where the step becomes configurationally disordered due to the formation of point defects and appreciable capillary fluctuations.

Comparison of Calculated and Experimental Temperatures and Coolant Pressure Losses for a Cascade of Small Air-Cooled Turbine Rotor Blades

NASA Technical Reports Server (NTRS)

Stepka, Francis S

1958-01-01

Average spanwise blade temperatures and cooling-air pressure losses through a small (1.4-in, span, 0.7-in, chord) air-cooled turbine blade were calculated and are compared with experimental nonrotating cascade data. Two methods of calculating the blade spanwise metal temperature distributions are presented. The method which considered the effect of the length-to-diameter ratio of the coolant passage on the blade-to-coolant heat-transfer coefficient and assumed constant coolant properties based on the coolant bulk temperature gave the best agreement with experimental data. The agreement obtained was within 3 percent at the midspan and tip regions of the blade. At the root region of the blade, the agreement was within 3 percent for coolant flows within the turbulent flow regime and within 10 percent for coolant flows in the laminar regime. The calculated and measured cooling-air pressure losses through the blade agreed within 5 percent. Calculated spanwise blade temperatures for assumed turboprop engine operating conditions of 2000 F turbine-inlet gas temperature and flight conditions of 300 knots at a 30,000-foot altitude agreed well with those obtained by the extrapolation of correlated experimental data of a static cascade investigation of these blades.

A thermochemical model of radiation damage and annealing applied to GaAs solar cells

NASA Technical Reports Server (NTRS)

Conway, E. J.; Walker, G. H.; Heinbockel, J. H.

1981-01-01

Calculations of the equilibrium conditions for continuous radiation damage and thermal annealing are reported. The calculations are based on a thermochemical model developed to analyze the incorporation of point imperfections in GaAs, and modified by introducing the radiation to produce native lattice defects rather than high-temperature and arsenic atmospheric pressure. The concentration of a set of defects, including vacancies, divacancies, and impurity vacancy complexes, are calculated as a function of temperature. Minority carrier lifetimes, short circuit current, and efficiency are deduced for a range of equilibrium temperatures. The results indicate that GaAs solar cells could have a mission life which is not greatly limited by radiation damage.

Calculation of the Curie temperature of Ni using first principles based Wang-Landau Monte-Carlo

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Yin, Junqi; Li, Ying Wai; Nicholson, Don

2015-03-01

We combine constrained first principles density functional with a Wang-Landau Monte Carlo algorithm to calculate the Curie temperature of Ni. Mapping the magnetic interactions in Ni onto a Heisenberg like model to underestimates the Curie temperature. Using a model we show that the addition of the magnitude of the local magnetic moments can account for the difference in the calculated Curie temperature. For ab initio calculations, we have extended our Locally Selfconsistent Multiple Scattering (LSMS) code to constrain the magnitude of the local moments in addition to their direction and apply the Replica Exchange Wang-Landau method to sample the larger phase space efficiently to investigate Ni where the fluctuation in the magnitude of the local magnetic moments is of importance equal to their directional fluctuations. We will present our results for Ni where we compare calculations that consider only the moment directions and those including fluctuations of the magnetic moment magnitude on the Curie temperature. This research was sponsored by the Department of Energy, Offices of Basic Energy Science and Advanced Computing. We used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory, supported by US DOE under contract DE-AC05-00OR22725.

FDTD analysis of body-core temperature elevation in children and adults for whole-body exposure.

PubMed

Hirata, Akimasa; Asano, Takayuki; Fujiwara, Osamu

2008-09-21

The temperature elevations in anatomically based human phantoms of an adult and a 3-year-old child were calculated for radio-frequency whole-body exposure. Thermoregulation in children, however, has not yet been clarified. In the present study, we developed a computational thermal model of a child that is reasonable for simulating body-core temperature elevation. Comparison of measured and simulated temperatures revealed thermoregulation in children to be similar to that of adults. Based on this finding, we calculated the body-core temperature elevation in a 3-year-old child and an adult for plane-wave exposure at the basic restriction in the international guidelines. The body-core temperature elevation in the 3-year-old child phantom was 0.03 degrees C at a whole-body-averaged specific absorption rate of 0.08 W kg(-1), which was 35% smaller than in the adult female. This difference is attributed to the child's higher body surface area-to-mass ratio.

[Welding arc temperature field measurements based on Boltzmann spectrometry].

PubMed

Si, Hong; Hua, Xue-Ming; Zhang, Wang; Li, Fang; Xiao, Xiao

2012-09-01

Arc plasma, as non-uniform plasma, has complicated energy and mass transport processes in its internal, so plasma temperature measurement is of great significance. Compared with absolute spectral line intensity method and standard temperature method, Boltzmann plot measuring is more accurate and convenient. Based on the Boltzmann theory, the present paper calculates the temperature distribution of the plasma and analyzes the principle of lines selection by real time scanning the space of the TIG are measurements.

Methods for Melting Temperature Calculation

NASA Astrophysics Data System (ADS)

Hong, Qi-Jun

Melting temperature calculation has important applications in the theoretical study of phase diagrams and computational materials screenings. In this thesis, we present two new methods, i.e., the improved Widom's particle insertion method and the small-cell coexistence method, which we developed in order to capture melting temperatures both accurately and quickly. We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. We propose the small-cell coexistence method based on the statistical analysis of small-size coexistence MD simulations. It eliminates the risk of a metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated melting points. The method converges to the exact result in the limit of a large system size. An accuracy within 100 K in melting temperature is usually achieved when the simulation contains more than 100 atoms. DFT examples of Tantalum, high-pressure Sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the melting temperature is a design criterion. We present in detail two examples of refractory materials. First, we demonstrate how key material properties that provide guidance in the design of refractory materials can be accurately determined via ab initio thermodynamic calculations in conjunction with experimental techniques based on synchrotron X-ray diffraction and thermal analysis under laser-heated aerodynamic levitation. The properties considered include melting point, heat of fusion, heat capacity, thermal expansion coefficients, thermal stability, and sublattice disordering, as illustrated in a motivating example of lanthanum zirconate (La2Zr2O7). The close agreement with experiment in the known but structurally complex compound La2Zr 2O7 provides good indication that the computation methods described can be used within a computational screening framework to identify novel refractory materials. Second, we report an extensive investigation into the melting temperatures of the Hf-C and Hf-Ta-C systems using ab initio calculations. With melting points above 4000 K, hafnium carbide (HfC) and tantalum carbide (TaC) are among the most refractory binary compounds known to date. Their mixture, with a general formula TaxHf 1-xCy, is known to have a melting point of 4215 K at the composition Ta4HfC 5, which has long been considered as the highest melting temperature for any solid. Very few measurements of melting point in tantalum and hafnium carbides have been documented, because of the obvious experimental difficulties at extreme temperatures. The investigation lets us identify three major chemical factors that contribute to the high melting temperatures. Based on these three factors, we propose and explore a new class of materials, which, according to our ab initio calculations, may possess even higher melting temperatures than Ta-Hf-C. This example also demonstrates the feasibility of materials screening and discovery via ab initio calculations for the optimization of "higher-level" properties whose determination requires extensive sampling of atomic configuration space.

Quasipermanent magnets of high temperature superconductor - Temperature dependence

NASA Technical Reports Server (NTRS)

Chen, In-Gann; Liu, Jianxiong; Ren, Yanru; Weinstein, Roy; Kozlowski, Gregory; Oberly, Charles E.

1993-01-01

We report on persistent field in quasi-permanent magnets of high temperature superconductors. Magnets composed of irradiated Y(1+)Ba2Cu3O7 trapped field Bt = 1.52 T at 77 K and 1.9 T at lower temperature. However, the activation magnet limited Bt at lower temperature. We present data on Jc(H,T) for unirradiated materials, and calculate Bt at various T. Based upon data at 65 K, we calculate Bt in unirradiated single grains at 20 K and find that 5.2 T will be trapped for grain diameter d about 1.2 cm, and 7.9 T for d = 2.3 cm. Irradiated grains will trap four times these values.

Evaluation of the exchange interaction and crystal fields in a prototype Dy2 SMM

NASA Astrophysics Data System (ADS)

Zhang, Qing; Sarachik, Myriam; Baker, Michael; Chen, Yizhang; Kent, Andrew; Pineda, Eufemio; McInnes, Eric

In order to gain an understanding of the INS and magnetization data obtained for Dy2, the simplest member of a newly synthesized family of dysprosium-based molecular magnets, we report on calculations of the magnetic behavior of a Dy2 cluster with the formula [hqH2][Dy2(hq)4(NO3)3].MeOH. The molecular complex contains one high symmetry Dy(III) ion and one low symmetry Dy(III) ion. Our calculations suggest that exchange coupling between the two ions controls the behavior of the magnetization at low temperature, while the crystal field of the low symmetry Dy(III) ion controls the behavior at higher temperature. A point charge electrostatic model, based on crystallographic coordinates, provides a starting point for the determination of the crystal field. Parameters in these calculations are adjusted to provide best fits to inelastic neutron scattering data (INS) and low temperature magnetometry: the INS measurements access crystal field energies and low temperature magnetization probes the Dy-Dy exchange interaction. Work supported by ARO W911NF-13-1-1025 (CCNY) and NSF-DMR-1309202 (NYU).

Prediction of energy balance and utilization for solar electric cars

NASA Astrophysics Data System (ADS)

Cheng, K.; Guo, L. M.; Wang, Y. K.; Zafar, M. T.

2017-11-01

Solar irradiation and ambient temperature are characterized by region, season and time-domain, which directly affects the performance of solar energy based car system. In this paper, the model of solar electric cars used was based in Xi’an. Firstly, the meteorological data are modelled to simulate the change of solar irradiation and ambient temperature, and then the temperature change of solar cell is calculated using the thermal equilibrium relation. The above work is based on the driving resistance and solar cell power generation model, which is simulated under the varying radiation conditions in a day. The daily power generation and solar electric car cruise mileage can be predicted by calculating solar cell efficiency and power. The above theoretical approach and research results can be used in the future for solar electric car program design and optimization for the future developments.

Measuring Thermal Diffusivity Of A High-Tc Superconductor

NASA Technical Reports Server (NTRS)

Powers, Charles E.; Oh, Gloria; Leidecker, Henning

1992-01-01

Technique for measuring thermal diffusivity of superconductor of high critical temperature based on Angstrom's temperature-wave method. Peltier junction generates temperature oscillations, which propagate with attenuation up specimen. Thermal diffusivity of specimen calculated from distance between thermocouples and amplitudes and phases of oscillatory components of thermocouple readings.

An Excel-based tool for evaluating and visualizing geothermobarometry data

NASA Astrophysics Data System (ADS)

Hora, John Milan; Kronz, Andreas; Möller-McNett, Stefan; Wörner, Gerhard

2013-07-01

Application of geothermobarometry based on equilibrium exchange of chemical components between two mineral phases in natural samples frequently leads to the dilemma of either: (1) relying on relatively few measurements where there is a high likelihood of equilibrium, or (2) using many analysis pairs, where a significant proportion may not be useful and must be filtered out. The second approach leads to the challenges of (1) evaluation of equilibrium for large numbers of analysis pairs, (2) finding patterns in the dataset where multiple populations exist, and (3) visualizing relationships between calculated temperatures and compositional and textural parameters. Given the limitations of currently-used thermobarometry spreadsheets, we redesign them in a way that eliminates tedium by automating data importing, quality control and calculations, while making all results visible in a single view. Rather than using a traditional spreadsheet layout, we array the calculations in a grid. Each color-coded grid node contains the calculated temperature result corresponding to the intersection of two analyses given in the corresponding column and row. We provide Microsoft Excel templates for some commonly-used thermometers, that can be modified for use with any geothermometer or geobarometer involving two phases. Conditional formatting and ability to sort according to any chosen parameter simplifies pattern recognition, while tests for equilibrium can be incorporated into grid calculations. A case study of rhyodacite domes at Parinacota volcano, Chile, indicates a single population of Fe-Ti oxide temperatures, despite Mg-Mn compositional variability. Crystal zoning and differing thermal histories are, however, evident as a bimodal population of plagioclase-amphibole temperatures. Our approach aids in identification of suspect analyses and xenocrysts and visualization of links between temperature and phase composition. This facilitates interpretation of whether heat transfer was accompanied by bulk mass transfer, and to what degree diffusion has homogenized calculated temperature results in hybrid magmas.

Temperature sensors based on multimode chalcogenide fibre Bragg gratings

NASA Astrophysics Data System (ADS)

Zhang, Qian; Zeng, Jianghui; Zhu, Liang; Yang, Dandan; Zhang, Peiqing; Xu, Yinsheng; Wang, Xunsi; Nie, Qiuhua; Dai, Shixun

2018-04-01

In this work, a theoretical study was conducted on temperature sensing in Ge-Sb-Se multimode fibre Bragg grating (MM-FBG). The sensing characteristics of the designed MM-FBGs with different fibre parameters and operating wavelengths were calculated using a coupled model method. The temperature sensitivity of this MM-FBG was found to improve significantly by shifting the operating wavelength from telecom range to mid-infrared (MIR) and utilizing the wide transmission range of Ge-Sb-Se glasses. The temperature sensitivity of the proposed Ge-Sb-Se MM-FBG was calculated to be 0.0758 nm/°C at 1550 nm, which is 7.58 times higher than silica FBGs at 1550 nm, and the temperature sensitivity was calculated to be more than 0.16 nm/°C at 3390 nm, which is 2.2 times higher than that at 1550 nm. In addition, the proposed MM-FBGs provided multi-peak information, and the sensitivity of each peak was calculated to be comparable to the single-mode FBG. The proposed Ge-Sb-Se MM-FBG has great potential for temperature sensing in MIR because of its advantages of simple preparation, high coupling efficiency, multi-peak information and wide working window.

HIGH-TEMPERATURE GEOTHERMAL RESOURCES IN HYDROTHERMAL CONVECTION SYSTEMS IN THE UNITED STATES.

USGS Publications Warehouse

Nathenson, Manuel

1983-01-01

The calculation of high-temperature geothermal resources ( greater than 150 degree C) in the United States has been done by estimating the temperature, area, and thickness of each identified system. These data, along with a general model for recoverability of geothermal energy and a calculation that takes account of the conversion of thermal energy to electricity, yielded an estimate of 23,000 MW//e for 30 years. The undiscovered component was estimated based on multipliers of the identified resource as either 72,000 or 127,000 MW//e for 30 years depending on the model chosen for the distribution of undiscovered energy as a function of temperature.

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

Gleicher, Frederick; Ortensi, Javier; DeHart, Mark

Accurate calculation of desired quantities to predict fuel behavior requires the solution of interlinked equations representing different physics. Traditional fuels performance codes often rely on internal empirical models for the pin power density and a simplified boundary condition on the cladding edge. These simplifications are performed because of the difficulty of coupling applications or codes on differing domains and mapping the required data. To demonstrate an approach closer to first principles, the neutronics application Rattlesnake and the thermal hydraulics application RELAP-7 were coupled to the fuels performance application BISON under the master application MAMMOTH. A single fuel pin was modeledmore » based on the dimensions of a Westinghouse 17x17 fuel rod. The simulation consisted of a depletion period of 1343 days, roughly equal to three full operating cycles, followed by a station blackout (SBO) event. The fuel rod was depleted for 1343 days for a near constant total power loading of 65.81 kW. After 1343 days the fission power was reduced to zero (simulating a reactor shut-down). Decay heat calculations provided the time-varying energy source after this time. For this problem, Rattlesnake, BISON, and RELAP-7 are coupled under MAMMOTH in a split operator approach. Each system solves its physics on a separate mesh and, for RELAP-7 and BISON, on only a subset of the full problem domain. Rattlesnake solves the neutronics over the whole domain that includes the fuel, cladding, gaps, water, and top and bottom rod holders. Here BISON is applied to the fuel and cladding with a 2D axi-symmetric domain, and RELAP-7 is applied to the flow of the circular outer water channel with a set of 1D flow equations. The mesh on the Rattlesnake side can either be 3D (for low order transport) or 2D (for diffusion). BISON has a matching ring structure mesh for the fuel so both the power density and local burn up are copied accurately from Rattlesnake. At each depletion time step, Rattlesnake calculates a power density, fission density rate, burn-up distribution and fast flux based on the current water density and fuel temperature. These are then mapped to the BISON mesh for a fuels performance solve. BISON calculates the fuel temperature and cladding surface temperature based upon the current power density and bulk fluid temperature. RELAP-7 then calculates the fluid temperature, water density fraction and water phase velocity based upon the cladding surface temperature. The fuel temperature and the fluid density are then passed back to Rattlesnake for another neutronics calculation. Six Picard or fixed-point style iterations are preformed in this manner to obtain consistent tightly coupled and stable results. For this paper a set of results from the detailed calculation are provided for both during depletion and the SBO event. We demonstrate that a detailed calculation closer to first principles can be done under MAMMOTH between different applications on differing domains.« less

Planetary atmosphere models: A research and instructional web-based resource

NASA Astrophysics Data System (ADS)

Gray, Samuel Augustine

The effects of altitude change on the temperature, pressure, density, and speed of sound were investigated. These effects have been documented in Global Reference Atmospheric Models (GRAMs) to be used in calculating the conditions in various parts of the atmosphere for several planets. Besides GRAMs, there are several websites that provide online calculators for the 1976 US Standard Atmosphere. This thesis presents the creation of an online calculator of the atmospheres of Earth, Mars, Venus, Titan, and Neptune. The websites consist of input forms for altitude and temperature adjustment followed by a results table for the calculated data. The first phase involved creating a spreadsheet reference based on the 1976 US Standard Atmosphere and other planetary GRAMs available. Microsoft Excel was used to input the equations and make a graphical representation of the temperature, pressure, density, and speed of sound change as altitude changed using equations obtained from the GRAMs. These spreadsheets were used later as a reference for the JavaScript code in both the design and comparison of the data output of the calculators. The websites were created using HTML, CSS, and JavaScript coding languages. The calculators could accurately display the temperature, pressure, density, and speed of sound of these planets from surface values to various stages within the atmosphere. These websites provide a resource for students involved in projects and classes that require knowledge of these changes in these atmospheres. This project also created a chance for new project topics to arise for future students involved in aeronautics and astronautics.

Evaluation of Surface Fatigue Strength Based on Surface Temperature

NASA Astrophysics Data System (ADS)

Deng, Gang; Nakanishi, Tsutomu

Surface temperature is considered to be an integrated index that is dependent on not only the load and the dimensions at the contact point but also the sliding velocity, rolling velocity, surface roughness, and lubrication conditions. Therefore, the surface durability of rollers and gears can be evaluated more exactly and simply by the use of surface temperature rather than Hertzian stress. In this research, surface temperatures of rollers under different rolling and sliding conditions are measured using a thermocouple. The effects of load P, mean velocity Vm and sliding velocity Vs on surface temperature are clarified. An experimental formula, which expresses the linear relationship between surface temperature and the P0.86Vs1.31Vm-0.83 value, is used to determine surface temperature. By comparing calculated and measured temperature on the tooth surface of a gear, this formula is confirmed to be applicable for gear tooth surface temperature calculation.

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.

Effect of NaCrSi2O6 component on Lindsley's pyroxene thermometer: An evaluation based on strongly metamorphosed LL chondrites

NASA Astrophysics Data System (ADS)

Nakamuta, Y.; Urata, K.; Shibata, Y.; Kuwahara, Y.

2017-03-01

In Lindsley's thermometry, a revised sequence of calculation of components is proposed for clinopyroxene, in which kosmochlor component is added. Temperatures obtained for the components calculated by the revised method are about 50 °C lower than those obtained for the components calculated by the Lindsley's original method and agree well with temperatures obtained from orthopyroxenes. Ca-partitioning between clino- and orthopyroxenes is then thought to be equilibrated in types 5 to 7 ordinary chondrites. The temperatures for Tuxtuac (LL5), Dhurmsala (LL6), NWA 2092 (LL6/7), and Dho 011 (LL7) are 767-793°, 818-835°, 872-892°, and 917-936°C, respectively, suggesting that chondrites of higher petrographic types show higher equilibrium temperatures of pyroxenes. The regression equations which relate temperature and Wo and Fs contents in the temperature-contoured pyroxene quadrilateral of 1 atm of Lindsley (1983) are also determined by the least squares method. It is possible to reproduce temperatures with an error less than 20 °C (2SE) using the regression equations.

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%.

Assessment of safety margins in zircaloy oxidation and embrittlement criteria for ECCS acceptance

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

Williford, R.E.

1986-04-01

Current Emergency Core Cooling System (ECCS) Acceptance Criteria for light-water reactors include certain requirements pertaining to calculations of core performance during a Loss of Coolant Accident (LOCA). The Baker-Just correlation must be used to calculate Zircaloy-steam oxidation, calculated peak cladding temperatures (PCT) must not exceed 1204/sup 0/C, and calculated oxidation must not exceed 17% equivalent cladding reacted (17% ECR). The minimum margin of safety was estimated for each of these criteria, based on research performed in the last decade. Margins were defined as the amounts of conservatism over and above the expected extreme values computed from the data base atmore » specified confidence levels. The currently required Baker-Just oxidation correlation provides margins only over the 1100/sup 0/C to 1500/sup 0/C temperature range at the 95% confidence level. The PCT margins for thermal shock and handling failures are adequate at oxidation temperatures above 1204/sup 0/C for 210 and 160 seconds, respectively, at the 95% confidence level. ECR thermal shock and handling margins at the 50% and 95% confidence levels, respectively, range between 2% and 7% ECR for the Baker-Just correlation, but vanish at temperatures between 1100/sup 0/C and 1160/sup 0/C for the best-estimate Cathcart-Pawel correlation. Use of the Cathcart-Pawel correlation for LOCA calculations can be justified at the 85% to 88% confidence level if cooling rate effects can be neglected. 75 refs., 21 figs.« less

Prediction of surface tension of HFD-like fluids using the Fowler’s approximation

NASA Astrophysics Data System (ADS)

Goharshadi, Elaheh K.; Abbaspour, Mohsen

2006-09-01

The Fowler's expression for calculation of the reduced surface tension has been used for simple fluids using the Hartree-Fock Dispersion (HFD)-like potential (HFD-like fluids) obtained from the inversion of the viscosity collision integrals at zero pressure. In order to obtain the RDFs values needed for calculation of the surface tension, we have performed the MD simulation at different temperatures and densities and then fitted with an expression and compared the resulting RDFs with the experiment. Our results are in excellent accordance with experimental values when the vapor density has been considered, especially at high temperatures. We have also calculated the surface tension using a RDF's expression based on the Lennard-Jones (LJ) potential which was in good agreement with the molecular dynamics simulations. In this work, we have shown that our results based on HFD-like potential can describe the temperature dependence of the surface tension superior than that of LJ potential.

Tomography for two-dimensional gas temperature distribution based on TDLAS

NASA Astrophysics Data System (ADS)

Luo, Can; Wang, Yunchu; Xing, Fei

2018-03-01

Based on tunable diode laser absorption spectroscopy (TDLAS), the tomography is used to reconstruct the combustion gas temperature distribution. The effects of number of rays, number of grids, and spacing of rays on the temperature reconstruction results for parallel ray are researched. The reconstruction quality is proportional to the ray number. The quality tends to be smoother when the ray number exceeds a certain value. The best quality is achieved when η is between 0.5 and 1. A virtual ray method combined with the reconstruction algorithms is tested. It is found that virtual ray method is effective to improve the accuracy of reconstruction results, compared with the original method. The linear interpolation method and cubic spline interpolation method, are used to improve the calculation accuracy of virtual ray absorption value. According to the calculation results, cubic spline interpolation is better. Moreover, the temperature distribution of a TBCC combustion chamber is used to validate those conclusions.

Phonon Spectrum in Hydroxyapatite: Calculations and EPR Study at Low Temperatures

NASA Astrophysics Data System (ADS)

Biktagirov, Timur; Gafurov, Marat; Iskhakova, Kamila; Mamin, Georgy; Orlinskii, Sergei

2016-12-01

Density functional theory-based calculations within the framework of the plane-wave pseudopotential approach are carried out to define the phonon spectrum of hydroxyapatite Ca_{10}(PO4)6(OH)2 (HAp). It allows to describe the temperature dependence of the electronic spin-lattice relaxation time T_{1e} of the radiation-induced stable radical NO3^{2-} in HAp, which was measured in X-band (9 GHz, magnetic field strength of 0.34 T) in the temperature range T = (10-300) K. It is shown that the temperature behavior of T_{1e} at T> 20 K can be fitted via two-phonon Raman type processes with the Debye temperature Θ D ≈ 280 {K} evaluated from the phonon spectrum.

Estimation of surface temperature in remote pollution measurement experiments

NASA Technical Reports Server (NTRS)

Gupta, S. K.; Tiwari, S. N.

1978-01-01

A simple algorithm has been developed for estimating the actual surface temperature by applying corrections to the effective brightness temperature measured by radiometers mounted on remote sensing platforms. Corrections to effective brightness temperature are computed using an accurate radiative transfer model for the 'basic atmosphere' and several modifications of this caused by deviations of the various atmospheric and surface parameters from their base model values. Model calculations are employed to establish simple analytical relations between the deviations of these parameters and the additional temperature corrections required to compensate for them. Effects of simultaneous variation of two parameters are also examined. Use of these analytical relations instead of detailed radiative transfer calculations for routine data analysis results in a severalfold reduction in computation costs.

MLP based LOGSIG transfer function for solar generation monitoring

NASA Astrophysics Data System (ADS)

Hashim, Fakroul Ridzuan; Din, Muhammad Faiz Md; Ahmad, Shahril; Arif, Farah Khairunnisa; Rizman, Zairi Ismael

2018-02-01

Solar panel is one of the renewable energy that can reduce the environmental pollution and have a wide potential of application. The exact solar prediction model will give a big impact on the management of solar power plants and the design of solar energy systems. This paper attempts to use Multilayer Perceptron (MLP) neural network based transfer function. The MLP network can be used to calculate the temperature module (TM) in Malaysia. This can be done by simulating the collected data of four weather variables which are the ambient temperature (TA), local wind speed (VW), solar radiation flux (GT) and the relative humidity (RH) as the input into the neural network. The transfer function will be applied to the 14 types of training. Finally, an equation from the best training algorithm will be deduced to calculate the temperature module based on the input of weather variables in Malaysia.

RF safety assessment of a bilateral four-channel transmit/receive 7 Tesla breast coil: SAR versus tissue temperature limits.

PubMed

Fiedler, Thomas M; Ladd, Mark E; Bitz, Andreas K

2017-01-01

The purpose of this work was to perform an RF safety evaluation for a bilateral four-channel transmit/receive breast coil and to determine the maximum permissible input power for which RF exposure of the subject stays within recommended limits. The safety evaluation was done based on SAR as well as on temperature simulations. In comparison to SAR, temperature is more directly correlated with tissue damage, which allows a more precise safety assessment. The temperature simulations were performed by applying three different blood perfusion models as well as two different ambient temperatures. The goal was to evaluate whether the SAR and temperature distributions correlate inside the human body and whether SAR or temperature is more conservative with respect to the limits specified by the IEC. A simulation model was constructed including coil housing and MR environment. Lumped elements and feed networks were modeled by a network co-simulation. The model was validated by comparison of S-parameters and B 1 + maps obtained in an anatomical phantom. Three numerical body models were generated based on 3 Tesla MRI images to conform to the coil housing. SAR calculations were performed and the maximal permissible input power was calculated based on IEC guidelines. Temperature simulations were performed based on the Pennes bioheat equation with the power absorption from the RF simulations as heat source. The blood perfusion was modeled as constant to reflect impaired patients as well as with a linear and exponential temperature-dependent increase to reflect two possible models for healthy subjects. Two ambient temperatures were considered to account for cooling effects from the environment. The simulation model was validated with a mean deviation of 3% between measurement and simulation results. The highest 10 g-averaged SAR was found in lung and muscle tissue on the right side of the upper torso. The maximum permissible input power was calculated to be 17 W. The temperature simulations showed that temperature maximums do not correlate well with the position of the SAR maximums in all considered cases. The body models with an exponential blood perfusion increase did not exceed the temperature limit when an RF power according to the SAR limit was applied; in this case, a higher input power level by up to 73% would be allowed. The models with a constant or linear perfusion exceeded the limit for the local temperature when the local SAR limit was adhered to and would require a decrease in the input power level by up to 62%. The maximum permissible input power was determined based on SAR simulations with three newly generated body models and compared with results from temperature simulations. While SAR calculations are state-of-the-art and well defined as they are based on more or less well-known material parameters, temperature simulations depend strongly on additional material, environmental and physiological parameters. The simulations demonstrated that more consideration needs be made by the MR community in defining the parameters for temperature simulations in order to apply temperature limits instead of SAR limits in the context of MR RF safety evaluations. © 2016 American Association of Physicists in Medicine.

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

Correlation of predicted and measured thermal stresses on an advanced aircraft structure with dissimilar materials. [hypersonic heating simulation

NASA Technical Reports Server (NTRS)

Jenkins, J. M.

1979-01-01

Additional information was added to a growing data base from which estimates of finite element model complexities can be made with respect to thermal stress analysis. The manner in which temperatures were smeared to the finite element grid points was examined from the point of view of the impact on thermal stress calculations. The general comparison of calculated and measured thermal stresses is guite good and there is little doubt that the finite element approach provided by NASTRAN results in correct thermal stress calculations. Discrepancies did exist between measured and calculated values in the skin and the skin/frame junctures. The problems with predicting skin thermal stress were attributed to inadequate temperature inputs to the structural model rather than modeling insufficiencies. The discrepancies occurring at the skin/frame juncture were most likely due to insufficient modeling elements rather than temperature problems.

Directly calculated electrical conductivity of hot dense hydrogen from molecular dynamics simulation beyond Kubo-Greenwood formula

NASA Astrophysics Data System (ADS)

Ma, Qian; Kang, Dongdong; Zhao, Zengxiu; Dai, Jiayu

2018-01-01

Electrical conductivity of hot dense hydrogen is directly calculated by molecular dynamics simulation with a reduced electron force field method, in which the electrons are represented as Gaussian wave packets with fixed sizes. Here, the temperature is higher than electron Fermi temperature ( T > 300 eV , ρ = 40 g / cc ). The present method can avoid the Coulomb catastrophe and give the limit of electrical conductivity based on the Coulomb interaction. We investigate the effect of ion-electron coupled movements, which is lost in the static method such as density functional theory based Kubo-Greenwood framework. It is found that the ionic dynamics, which contributes to the dynamical electrical microfield and electron-ion collisions, will reduce the conductivity significantly compared with the fixed ion configuration calculations.

Surface Emissivity Effects on Thermodynamic Retrieval of IR Spectral Radiance

NASA Technical Reports Server (NTRS)

Zhou, Daniel K.; Larar, Allen M.; Smith, William L.; Liu, Xu

2006-01-01

The surface emissivity effect on the thermodynamic parameters (e.g., the surface skin temperature, atmospheric temperature, and moisture) retrieved from satellite infrared (IR) spectral radiance is studied. Simulation analysis demonstrates that surface emissivity plays an important role in retrieval of surface skin temperature and terrestrial boundary layer (TBL) moisture. NAST-I ultraspectral data collected during the CLAMS field campaign are used to retrieve thermodynamic properties of the atmosphere and surface. The retrievals are then validated by coincident in-situ measurements, such as sea surface temperature, radiosonde temperature and moisture profiles. Retrieved surface emissivity is also validated by that computed from the observed radiance and calculated emissions based on the retrievals of surface temperature and atmospheric profiles. In addition, retrieved surface skin temperature and emissivity are validated together by radiance comparison between the observation and retrieval-based calculation in the window region where atmospheric contribution is minimized. Both simulation and validation results have lead to the conclusion that variable surface emissivity in the inversion process is needed to obtain accurate retrievals from satellite IR spectral radiance measurements. Retrieval examples are presented to reveal that surface emissivity plays a significant role in retrieving accurate surface skin temperature and TBL thermodynamic parameters.

Reconstruction of the temperature field for inverse ultrasound hyperthermia calculations at a muscle/bone interface.

PubMed

Liauh, Chihng-Tsung; Shih, Tzu-Ching; Huang, Huang-Wen; Lin, Win-Li

2004-02-01

An inverse algorithm with Tikhonov regularization of order zero has been used to estimate the intensity ratios of the reflected longitudinal wave to the incident longitudinal wave and that of the refracted shear wave to the total transmitted wave into bone in calculating the absorbed power field and then to reconstruct the temperature distribution in muscle and bone regions based on a limited number of temperature measurements during simulated ultrasound hyperthermia. The effects of the number of temperature sensors are investigated, as is the amount of noise superimposed on the temperature measurements, and the effects of the optimal sensor location on the performance of the inverse algorithm. Results show that noisy input data degrades the performance of this inverse algorithm, especially when the number of temperature sensors is small. Results are also presented demonstrating an improvement in the accuracy of the temperature estimates by employing an optimal value of the regularization parameter. Based on the analysis of singular-value decomposition, the optimal sensor position in a case utilizing only one temperature sensor can be determined to make the inverse algorithm converge to the true solution.

Modeling of the Temperature-dependent Spectral Response of In(1-x)Ga(x)Sb Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gonzalex-Cuevas, Juan A.; Refaat, Tamer F.; Abedin, M. Nurul; Elsayed-Ali, Hani E.

2006-01-01

A model of the spectral responsivity of In(1-x) Ga(x) Sb p-n junction infrared photodetectors has been developed. This model is based on calculations of the photogenerated and diffusion currents in the device. Expressions for the carrier mobilities, absorption coefficient and normal-incidence reflectivity as a function of temperature were derived from extensions made to Adachi and Caughey-Thomas models. Contributions from the Auger recombination mechanism, which increase with a rise in temperature, have also been considered. The responsivity was evaluated for different doping levels, diffusion depths, operating temperatures, and photon energies. Parameters calculated from the model were compared with available experimental data, and good agreement was obtained. These theoretical calculations help to better understand the electro-optical behavior of In(1-x) Ga(x) Sb photodetectors, and can be utilized for performance enhancement through optimization of the device structure.

Thermal management of batteries

NASA Astrophysics Data System (ADS)

Gibbard, H. F.; Chen, C.-C.

Control of the internal temperature during high rate discharge or charge can be a major design problem for large, high energy density battery systems. A systematic approach to the thermal management of such systems is described for different load profiles based on: thermodynamic calculations of internal heat generation; calorimetric measurements of heat flux; analytical and finite difference calculations of the internal temperature distribution; appropriate system designs for heat removal and temperature control. Examples are presented of thermal studies on large lead-acid batteries for electrical utility load levelling and nickel-zinc and lithium-iron sulphide batteries for electric vehicle propulsion.

Atomizing-gas temperature effect on cryogenic spray dropsize

NASA Technical Reports Server (NTRS)

Ingebo, Robert D.

1993-01-01

Correlating expressions for two-phase flow breakup of liquid nitrogen, LN2, jets in sonic velocity nitrogen gasflows were obtained for an atomizing-gas temperature range of 111 to 442 K. The correlations were based on characteristic dropsize measurements obtained with a scattered-light scanner. The effect of droplet vaporization on the measurements of the volume-median dropsize was calculated by using previously determined heat and momentum transfer expressions for droplets evaporating in high-velocity gasflow. Finally, the dropsize of the originally unvaporized spray was calculated, normalized with respect to jet diameter and correlated with atomizing-gas flowrate and temperature.

ASSESSMENT OF HIGH-TEMPERATURE GEOTHERMAL RESOURCES IN HYDROTHERMAL CONVECTION SYSTEMS IN THE UNITED STATES.

USGS Publications Warehouse

Nathenson, Manuel

1984-01-01

The amount of thermal energy in high-temperature geothermal systems (>150 degree C) in the United States has been calculated by estimating the temperature, area, and thickness of each identified system. These data, along with a general model for recoverability of geothermal energy and a calculation that takes account of the conversion of thermal energy to electricity, yield a resource estimate of 23,000 MWe for 30 years. The undiscovered component was estimated based on multipliers of the identified resource as either 72,000 or 127,000 MWe for 30 years depending on the model chosen for the distribution of undiscovered energy as a function of temperature.

Subgroup Benchmark Calculations for the Intra-Pellet Nonuniform Temperature Cases

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

Kim, Kang Seog; Jung, Yeon Sang; Liu, Yuxuan

A benchmark suite has been developed by Seoul National University (SNU) for intrapellet nonuniform temperature distribution cases based on the practical temperature profiles according to the thermal power levels. Though a new subgroup capability for nonuniform temperature distribution was implemented in MPACT, no validation calculation has been performed for the new capability. This study focuses on bench-marking the new capability through a code-to-code comparison. Two continuous-energy Monte Carlo codes, McCARD and CE-KENO, are engaged in obtaining reference solutions, and the MPACT results are compared to the SNU nTRACER using a similar cross section library and subgroup method to obtain self-shieldedmore » cross sections.« less

Differences between true mean daily, monthly and annual air temperatures and air temperatures calculated with three equations: a case study from three Croatian stations

NASA Astrophysics Data System (ADS)

Bonacci, Ognjen; Željković, Ivana; Trogrlić, Robert Šakić; Milković, Janja

2013-10-01

Differences between true mean daily, monthly and annual air temperatures T0 [Eq. (1)] and temperatures calculated with three different equations [(2), (3) and (4)] (commonly used in climatological practice) were investigated at three main meteorological Croatian stations from 1 January 1999 to 31 December 2011. The stations are situated in the following three climatically distinct areas: (1) Zagreb-Grič (mild continental climate), (2) Zavižan (cold mountain climate), and (3) Dubrovnik (hot Mediterranean climate). T1 [Eq. (2)] and T3 [Eq. (4)] mean temperatures are defined by the algorithms based on the weighted means of temperatures measured at irregularly spaced, yet fixed hours. T2 [Eq. (3)] is the mean temperature defined as the average of daily maximum and minimum temperature. The equation as well as the time of observations used introduces a bias into mean temperatures. The largest differences occur for mean daily temperatures. The calculated daily difference value from all three equations and all analysed stations varies from -3.73 °C to +3.56 °C, from -1.39 °C to +0.79 °C for monthly differences and from -0.76 °C to +0.30 °C for annual differences.

Calculating the electron temperature in the lightning channel by continuous spectrum

NASA Astrophysics Data System (ADS)

Xiangcheng, DONG; Jianhong, CHEN; Xiufang, WEI; Ping, YUAN

2017-12-01

Based on the theory of plasma continuous radiation, the relationship between the emission intensity of bremsstrahlung and recombination radiation and the plasma electron temperature is obtained. During the development process of a return stroke of ground flash, the intensity of continuous radiation spectrum is separated on the basis of the spectrums with obviously different luminous intensity at two moments. The electron temperature of the lightning discharge channel is obtained through the curve fitting of the continuous spectrum intensity. It is found that electron temperature increases with the increase of wavelength and begins to reduce after the peak. The peak temperature of the two spectra is close to 25 000 K. To be compared with the result of discrete spectrum, the electron temperature is fitted by the O I line and N II line of the spectrum respectively. The comparison shows that the high temperature value is in good agreement with the temperature of the lightning core current channel obtained from the ion line information, and the low temperature at the high band closes to the calculation result of the atomic line, at a low band is lower than the calculation of the atomic line, which reflects the temperature of the luminous channel of the outer corona.

FastChem: An ultra-fast equilibrium chemistry

NASA Astrophysics Data System (ADS)

Kitzmann, Daniel; Stock, Joachim

2018-04-01

FastChem is an equilibrium chemistry code that calculates the chemical composition of the gas phase for given temperatures and pressures. Written in C++, it is based on a semi-analytic approach, and is optimized for extremely fast and accurate calculations.

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.

Warming of Monolithic Structures in Winter

NASA Astrophysics Data System (ADS)

Pikus, G. A.; Lebed, A. R.

2017-11-01

The present work attempts to develop a mathematical model for calculating the heat transfer coefficient of the fence of monolithic structures erected in winter. The urgency and, at the same time, the practical significance of the research lies in the fact that to date no simple, effective tool has been developed to ensure the elimination of the unfavorable thermally stressed state of a structure’s concrete from maximum equalization of temperatures across its cross-section. The main problem for concrete is a high temperature which leads to a sharp decrease in the quality of erected structures due to developing cracks. This paper based on the well-known Newton’s law and its differential equation demonstrates the formula of concrete cooling and the analysis of its proportionality coefficient. Based on the literature analysis, it is established that the proportionality coefficient is determined by the thermophysical properties of concrete, the size and shape of the structure, and the intensity of its heat exchange with the surrounding medium. A limitation was used on the temperature gradient over the section of the monolithic structure to derive a formula for calculating the reduced heat transfer coefficient of a concrete fence. All mathematical calculations are given for cooling monolithic constructions in the form of plates. At the end of the work an example is given for the calculation of the required reduced heat transfer coefficient for the fence ensuring compliance with the permissible concrete temperature gradient.

Assessing the prospective resource base for enhanced geothermal systems in Europe

NASA Astrophysics Data System (ADS)

Limberger, J.; Calcagno, P.; Manzella, A.; Trumpy, E.; Boxem, T.; Pluymaekers, M. P. D.; van Wees, J.-D.

2014-12-01

In this study the resource base for EGS (enhanced geothermal systems) in Europe was quantified and economically constrained, applying a discounted cash-flow model to different techno-economic scenarios for future EGS in 2020, 2030, and 2050. Temperature is a critical parameter that controls the amount of thermal energy available in the subsurface. Therefore, the first step in assessing the European resource base for EGS is the construction of a subsurface temperature model of onshore Europe. Subsurface temperatures were computed to a depth of 10 km below ground level for a regular 3-D hexahedral grid with a horizontal resolution of 10 km and a vertical resolution of 250 m. Vertical conductive heat transport was considered as the main heat transfer mechanism. Surface temperature and basal heat flow were used as boundary conditions for the top and bottom of the model, respectively. If publicly available, the most recent and comprehensive regional temperature models, based on data from wells, were incorporated. With the modeled subsurface temperatures and future technical and economic scenarios, the technical potential and minimum levelized cost of energy (LCOE) were calculated for each grid cell of the temperature model. Calculations for a typical EGS scenario yield costs of EUR 215 MWh-1 in 2020, EUR 127 MWh-1 in 2030, and EUR 70 MWh-1 in 2050. Cutoff values of EUR 200 MWh-1 in 2020, EUR 150 MWh-1 in 2030, and EUR 100 MWh-1 in 2050 are imposed to the calculated LCOE values in each grid cell to limit the technical potential, resulting in an economic potential for Europe of 19 GWe in 2020, 22 GWe in 2030, and 522 GWe in 2050. The results of our approach do not only provide an indication of prospective areas for future EGS in Europe, but also show a more realistic cost determined and depth-dependent distribution of the technical potential by applying different well cost models for 2020, 2030, and 2050.

Determination of new retention indices for quick identification of essential oils compounds.

PubMed

Hérent, Marie-France; De Bie, Véronique; Tilquin, Bernard

2007-02-19

The classical methods of chromatographic identification of compounds were based on calculation of retention indices by using different stationary phases. The aim of the work was to differentiate essential oils extracted from different plant species by identification of some of their major compounds. The method of identification was based on the calculation of new retention indices of essential oils compounds fractionated on a polar chromatographic column with temperature programming system. Similar chromatograms have been obtained on the same column for one plant family with two different temperature gradients allowing the rapid identification of essential oils of different species, sub-species or chemotypes of Citrus, Mentha and Thymus.

Estimating Net Primary Productivity Using Satellite and Ancillary Data

NASA Technical Reports Server (NTRS)

Choudhury, B. J.; Houser, Paul (Technical Monitor)

2001-01-01

The net primary productivity (C) or annual rate of carbon accumulation per unit ground area by terrestrial plant communities is the difference of the rate of gross photosynthesis (A(sub g)) and autotrophic respiration (R) per unit ground area. Although available observations show that R is a large and variable fraction of A(sub g), viz., 0.3 to 0.7, it is generally recognized that much uncertainties exist in this fraction due to difficulties associated with the needed measurements. Additional uncertainties arise when these measurements are extrapolated to regional or global land surface using empirical equations, for example, using regression equations relating C to mean annual precipitation and air temperature. Here, a process-based approach has been taken to calculate A(sub g) and R using satellite and ancillary data. A(sub g) has been expressed as a product of radiation use efficiency, magnitude of intercepted photosynthetically active radiation (PAR), and normalized by stresses due to soil water shortage and air temperature away from the optimum range. A biophysical model has been used to determine the radiation use efficiency from the maximum rate of carbon assimilation by a leaf, foliage temperature, and the fraction of diffuse PAR incident on a canopy. All meteorological data (PAR, air temperature, precipitation, etc.) needed for the calculation are derived from satellite observations, while a land use, land cover data (based on satellite and ground measurements) have been used to assess the maximum rate of carbon assimilation by a leaf of varied cover type based on field measurements. R has been calculated as the sum of maintenance and growth components. The maintenance respiration of foliage and live fine roots at a standard temperature of different land cover has been determined from their nitrogen content using field and satellite measurements, while that of living fraction of woody stem (viz., sapwood) from the seasonal maximum leaf area index as determined from satellite observations. These maintenance respiration values were then adjusted to that corresponding to air temperature according to a prescribed non-linear variation of respiration with temperature. The growth respiration has been calculated from the difference of Ag and maintenance respiration, according to the two-compartment model. The results of calculations will be reported for 36 consecutive months (1987-1989) over large contiguous areas (ca. 10(exp 5) sq km) Of agricultural land and tropical humid evergreen forests, and compared with available field data.

Modeling of microclimatic characteristics of highland area

NASA Astrophysics Data System (ADS)

Sitdikova, Iuliia; Rusin, Igor

2013-04-01

Microclimatic characteristics of highlands may vary considerably over distances of a few meters depending on slope and aspect. There is a problem of estimation of components of surface energy balance based on observation of single stations for description of microclimate highlands. The aim of this paper is to develop a method that would restore microclimatic characteristics of terrain, based on observations of the single station, by physical extrapolation. The input parameters to obtain the microclimatic characteristics are as follows: air temperature, relative humidity, and wind speed on two vertical levels, air pressure, surface temperature, direct and diffused solar radiation and surface albedo. The recent version of the Meteorological Radiation Model (MRM) has been used to calculate a solar radiation over the area and to estimate an influence of cloudiness amounts. The height, slope and aspect were accounted at each point with using a digital elevation model. Have been supposed that air temperature and specific humidity vary with altitude only. Net radiation was calculated at all points of the area. Supposed that the difference between the surface temperature and the air temperature is a linear function of net radiation. The empirical coefficient, which depends on wind speed with adjustment of given area. Latent and sensible fluxes are calculated by using the modified Bowen ratio, which varies on the area. Method was tested on field research in Krasnodar region (RF). The meteorological observations were made every three hour on actinometric and gradient sites. The editional gradient site with different orientation of the slope was organized from 400 meters of the main site. Topographic survey of area was made 1x1,3 km in size for a digital elevation model constructing. At all points of the area of radiation and heat balance were calculated. The results of researches are the maps of surface temperature, net radiation, latent and sensible fluxes. The calculations showed that the average value of components of heat balance by area differ significantly from the data observed on meteorological station.

Ab Initio Modeling of the Electronic Absorption Spectrum of Previtamin D in Solution

NASA Astrophysics Data System (ADS)

Zhu, Tianyang

To study the solvent effects of water on the previtamin D absorption spectrum, we use the quantum mechanics (QM)/molecular mechanics (MM) method combined with replica-exchange molecular dynamics (REMD). The QM method is applied for the previtamin D molecule and the MM method is used for the water molecules. To enhance conformational sampling of the flexible previtamin D molecule we apply REMD. Based on the REMD structures, we calculate the macroscopic ensemble of the absorption spectrum in solution by time-dependent density functional theory (TDDFT). Comparison between the calculated spectrum in the gas phase and in the solution reveals minor influences of the solvent on the absorption spectrum. In the conventional molecule dynamics simulation, the previtamin D molecule can be trapped by local minimum and cannot overcome energetics barriers when it is calculated at the room temperature. In addition, the higher temperature calculation for the molecule in REMD allows to overcome energetics barriers and to change the structure to other rotational isomers, then switch to the lower temperature and gives a more complete result in the configuration space for the lower temperature.

A Calibration-Free Laser-Induced Breakdown Spectroscopy (CF-LIBS) Quantitative Analysis Method Based on the Auto-Selection of an Internal Reference Line and Optimized Estimation of Plasma Temperature.

PubMed

Yang, Jianhong; Li, Xiaomeng; Xu, Jinwu; Ma, Xianghong

2018-01-01

The quantitative analysis accuracy of calibration-free laser-induced breakdown spectroscopy (CF-LIBS) is severely affected by the self-absorption effect and estimation of plasma temperature. Herein, a CF-LIBS quantitative analysis method based on the auto-selection of internal reference line and the optimized estimation of plasma temperature is proposed. The internal reference line of each species is automatically selected from analytical lines by a programmable procedure through easily accessible parameters. Furthermore, the self-absorption effect of the internal reference line is considered during the correction procedure. To improve the analysis accuracy of CF-LIBS, the particle swarm optimization (PSO) algorithm is introduced to estimate the plasma temperature based on the calculation results from the Boltzmann plot. Thereafter, the species concentrations of a sample can be calculated according to the classical CF-LIBS method. A total of 15 certified alloy steel standard samples of known compositions and elemental weight percentages were used in the experiment. Using the proposed method, the average relative errors of Cr, Ni, and Fe calculated concentrations were 4.40%, 6.81%, and 2.29%, respectively. The quantitative results demonstrated an improvement compared with the classical CF-LIBS method and the promising potential of in situ and real-time application.

Doppler Temperature Coefficient Calculations Using Adjoint-Weighted Tallies and Continuous Energy Cross Sections in MCNP6

NASA Astrophysics Data System (ADS)

Gonzales, Matthew Alejandro

The calculation of the thermal neutron Doppler temperature reactivity feedback co-efficient, a key parameter in the design and safe operation of advanced reactors, using first order perturbation theory in continuous energy Monte Carlo codes is challenging as the continuous energy adjoint flux is not readily available. Traditional approaches of obtaining the adjoint flux attempt to invert the random walk process as well as require data corresponding to all temperatures and their respective temperature derivatives within the system in order to accurately calculate the Doppler temperature feedback. A new method has been developed using adjoint-weighted tallies and On-The-Fly (OTF) generated continuous energy cross sections within the Monte Carlo N-Particle (MCNP6) transport code. The adjoint-weighted tallies are generated during the continuous energy k-eigenvalue Monte Carlo calculation. The weighting is based upon the iterated fission probability interpretation of the adjoint flux, which is the steady state population in a critical nuclear reactor caused by a neutron introduced at that point in phase space. The adjoint-weighted tallies are produced in a forward calculation and do not require an inversion of the random walk. The OTF cross section database uses a high order functional expansion between points on a user-defined energy-temperature mesh in which the coefficients with respect to a polynomial fitting in temperature are stored. The coefficients of the fits are generated before run- time and called upon during the simulation to produce cross sections at any given energy and temperature. The polynomial form of the OTF cross sections allows the possibility of obtaining temperature derivatives of the cross sections on-the-fly. The use of Monte Carlo sampling of adjoint-weighted tallies and the capability of computing derivatives of continuous energy cross sections with respect to temperature are used to calculate the Doppler temperature coefficient in a research version of MCNP6. Temperature feedback results from the cross sections themselves, changes in the probability density functions, as well as changes in the density of the materials. The focus of this work is specific to the Doppler temperature feedback which result from Doppler broadening of cross sections as well as changes in the probability density function within the scattering kernel. This method is compared against published results using Mosteller's numerical benchmark to show accurate evaluations of the Doppler temperature coefficient, fuel assembly calculations, and a benchmark solution based on the heavy gas model for free-gas elastic scattering. An infinite medium benchmark for neutron free gas elastic scattering for large scattering ratios and constant absorption cross section has been developed using the heavy gas model. An exact closed form solution for the neutron energy spectrum is obtained in terms of the confluent hypergeometric function and compared against spectra for the free gas scattering model in MCNP6. Results show a quick increase in convergence of the analytic energy spectrum to the MCNP6 code with increasing target size, showing absolute relative differences of less than 5% for neutrons scattering with carbon. The analytic solution has been generalized to accommodate piecewise constant in energy absorption cross section to produce temperature feedback. Results reinforce the constraints in which heavy gas theory may be applied resulting in a significant target size to accommodate increasing cross section structure. The energy dependent piecewise constant cross section heavy gas model was used to produce a benchmark calculation of the Doppler temperature coefficient to show accurate calculations when using the adjoint-weighted method. Results show the Doppler temperature coefficient using adjoint weighting and cross section derivatives accurately obtains the correct solution within statistics as well as reduce computer runtimes by a factor of 50.

Multireaction equilibrium geothermometry: A sensitivity analysis using data from the Lower Geyser Basin, Yellowstone National Park, USA

USGS Publications Warehouse

King, Jonathan M.; Hurwitz, Shaul; Lowenstern, Jacob B.; Nordstrom, D. Kirk; McCleskey, R. Blaine

2016-01-01

A multireaction chemical equilibria geothermometry (MEG) model applicable to high-temperature geothermal systems has been developed over the past three decades. Given sufficient data, this model provides more constraint on calculated reservoir temperatures than classical chemical geothermometers that are based on either the concentration of silica (SiO2), or the ratios of cation concentrations. A set of 23 chemical analyses from Ojo Caliente Spring and 22 analyses from other thermal features in the Lower Geyser Basin of Yellowstone National Park are used to examine the sensitivity of calculated reservoir temperatures using the GeoT MEG code (Spycher et al. 2013, 2014) to quantify the effects of solute concentrations, degassing, and mineral assemblages on calculated reservoir temperatures. Results of our analysis demonstrate that the MEG model can resolve reservoir temperatures within approximately ±15°C, and that natural variation in fluid compositions represents a greater source of variance in calculated reservoir temperatures than variations caused by analytical uncertainty (assuming ~5% for major elements). The analysis also suggests that MEG calculations are particularly sensitive to variations in silica concentration, the concentrations of the redox species Fe(II) and H2S, and that the parameters defining steam separation and CO2 degassing from the liquid may be adequately determined by numerical optimization. Results from this study can provide guidance for future applications of MEG models, and thus provide more reliable information on geothermal energy resources during exploration.

The methodology of the gas turbine efficiency calculation

NASA Astrophysics Data System (ADS)

Kotowicz, Janusz; Job, Marcin; Brzęczek, Mateusz; Nawrat, Krzysztof; Mędrych, Janusz

2016-12-01

In the paper a calculation methodology of isentropic efficiency of a compressor and turbine in a gas turbine installation on the basis of polytropic efficiency characteristics is presented. A gas turbine model is developed into software for power plant simulation. There are shown the calculation algorithms based on iterative model for isentropic efficiency of the compressor and for isentropic efficiency of the turbine based on the turbine inlet temperature. The isentropic efficiency characteristics of the compressor and the turbine are developed by means of the above mentioned algorithms. The gas turbine development for the high compressor ratios was the main driving force for this analysis. The obtained gas turbine electric efficiency characteristics show that an increase of pressure ratio above 50 is not justified due to the slight increase in the efficiency with a significant increase of turbine inlet combustor outlet and temperature.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

PubMed Central

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-01-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures. PMID:27604551

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism

NASA Astrophysics Data System (ADS)

Seifitokaldani, Ali; Gheribi, Aïmen E.; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-01

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Important Variation in Vibrational Properties of LiFePO4 and FePO4 Induced by Magnetism.

PubMed

Seifitokaldani, Ali; Gheribi, Aïmen E; Phan, Anh Thu; Chartrand, Patrice; Dollé, Mickaël

2016-09-08

A new thermodynamically self-consistent (TSC) method, based on the quasi-harmonic approximation (QHA), is used to obtain the Debye temperatures of LiFePO4 (LFP) and FePO4 (FP) from available experimental specific heat capacities for a wide temperature range. The calculated Debye temperatures show an interesting critical and peculiar behavior so that a steep increase in the Debye temperatures is observed by increasing the temperature. This critical behavior is fitted by the critical function and the adjusted critical temperatures are very close to the magnetic phase transition temperatures in LFP and FP. Hence, the critical behavior of the Debye temperatures is correlated with the magnetic phase transitions in these compounds. Our first-principle calculations support our conjecture that the change in electronic structures, i.e. electron density of state and electron localization function, and consequently the change in thermophysical properties due to the magnetic transition may be the reason for the observation of this peculiar behavior of the Debye temperatures.

Assessment of long-term monthly and seasonal trends of warm (cold), wet (dry) spells in Kansas, USA

NASA Astrophysics Data System (ADS)

Dokoohaki, H.; Anandhi, A.

2013-12-01

A few recent studies have focused on trends in rainfall, temperature, and frost indicators at different temporal scales using centennial weather station data in Kansas; our study supplements this work by assessing the changes in spell indicators in Kansas. These indicators provide the duration between temperature-based (warm and cold) and precipitation-based (wet and dry) spells. For wet (dry) spell calculations, a wet day is defined as a day with precipitation ≥1 mm, and a dry day is defined as one with precipitation ≤1 mm. For warm (cold) spell calculations, a warm day is defined as a day with maximum temperature >90th percentile of daily maximum temperature, and a cold day is defined as a day with minimum temperature <10th percentile of daily minimum temperature. The percentiles are calculated for 1971-2000, and four spell indicators are calculated: Average Wet Spell Length (AWSL), Dry Spell Length (ADSL), Average Warm Spell Days (AWSD) and Average Cold Spell Days (ACSD) are calculated. Data were provided from 23 centennial weather stations across Kansas, and all calculations were done for four time periods (through 1919, 1920-1949, 1950-1979, and 1980-2009). The definitions and software provided by Expert Team on Climate Change Detection and Indices (ETCCDI) were adapted for application to Kansas. The long- and short-term trends in these indices were analyzed at monthly and seasonal timescales. Monthly results indicate that ADSL is decreasing and AWSL is increasing throughout the state. AWSD and ACSD both showed an overall decreasing trend, but AWSD trends were variable during the beginning of the Industrial Revolution. Results of seasonal analysis revealed that the fall season recorded the greatest increasing trend for ACSD and the greatest decreasing trend for AWSD across the whole state and during all time periods. Similarly, the greatest increasing and decreasing trends occurred in winter for AWSL and ADSL, respectively. These variations can be important indicators of climatic change that may not be represented in mean conditions. Detailed geographical and temporal variations of the spell indices also can be beneficial for updating management decisions and providing adaptation recommendations for local and regional agricultural production.

A Wetness Index Using Terrain-Corrected Surface Temperature and Normalized Difference Vegetation Index Derived from Standard MODIS Products: An Evaluation of Its Use in a Humid Forest-Dominated Region of Eastern Canada

PubMed Central

Hassan, Quazi K.; Bourque, Charles P.-A.; Meng, Fan-Rui; Cox, Roger M.

2007-01-01

In this paper we develop a method to estimate land-surface water content in a mostly forest-dominated (humid) and topographically-varied region of eastern Canada. The approach is centered on a temperature-vegetation wetness index (TVWI) that uses standard 8-day MODIS-based image composites of land surface temperature (TS) and surface reflectance as primary input. In an attempt to improve estimates of TVWI in high elevation areas, terrain-induced variations in TS are removed by applying grid, digital elevation model-based calculations of vertical atmospheric pressure to calculations of surface potential temperature (θS). Here, θS corrects TS to the temperature value to what it would be at mean sea level (i.e., ∼101.3 kPa) in a neutral atmosphere. The vegetation component of the TVWI uses 8-day composites of surface reflectance in the calculation of normalized difference vegetation index (NDVI) values. TVWI and corresponding wet and dry edges are based on an interpretation of scatterplots generated by plotting θS as a function of NDVI. A comparison of spatially-averaged field measurements of volumetric soil water content (VSWC) and TVWI for the 2003-2005 period revealed that variation with time to both was similar in magnitudes. Growing season, point mean measurements of VSWC and TVWI were 31.0% and 28.8% for 2003, 28.6% and 29.4% for 2004, and 40.0% and 38.4% for 2005, respectively. An evaluation of the long-term spatial distribution of land-surface wetness generated with the new θS-NDVI function and a process-based model of soil water content showed a strong relationship (i.e., r2 = 95.7%). PMID:28903212

Water stress index for alkaline fen habitat based on UAV and continuous tower measurements of canopy infrared temperature

NASA Astrophysics Data System (ADS)

Ciężkowski, Wojciech; Jóźwiak, Jacek; Chormański, Jarosław; Szporak-Wasilewska, Sylwia; Kleniewska, Małgorzata

2017-04-01

This study is focused on developing water stress index for alkaline fen, to evaluate water stress impact on habitat protected within Natura 2000 network: alkaline fens (habitat code:7230). It is calculated based on continuous measurements of air temperature, relative humidity and canopy temperature from meteorological tower and several UAV flights for canopy temperature registration. Measurements were taken during the growing season in 2016 in the Upper Biebrza Basin in north-east Poland. Firstly methodology of the crop water stress index (CWSI) determination was used to obtained non-water stress base line based on continuous measurements (NWSBtower). Parameters of NWSBtower were directly used to calculate spatial variability of CWSI for UAV thermal infrared (TIR) images. Then for each UAV flight day at least 3 acquisition were performed to define NWSBUAV. NWSBUAV was used to calculate canopy waters stress for whole image relative to the less stressed areas. The spatial distribution of developed index was verified using remotely sensed indices of vegetation health. Results showed that in analysed area covered by sedge-moss vegetation NWSB cannot be used directly. The proposed modification of CWSI allows identifying water stress in alkaline fen habitats and was called as Sedge-Moss Water Stress Index (SMWSI). The study shows possibility of usage remotely sensed canopy temperature data to detect areas exposed to the water stress on wetlands. This research has been carried out under the Biostrateg Programme of the Polish National Centre for Research and Development (NCBiR), project No.: DZP/BIOSTRATEG-II/390/2015: The innovative approach supporting monitoring of non-forest Natura 2000 habitats, using remote sensing methods (HabitARS).

A satellite technique for quantitatively mapping rainfall rates over the oceans

NASA Technical Reports Server (NTRS)

Wilheit, T. T.; Roa, M. S. V.; Chang, T. C.; Rodgers, E. B.; Theon, J. S.

1975-01-01

A theoretical model for calculating microwave radiative transfer in raining atmospheres is developed. These calculations are compared with microwave brightness temperatures at a wavelength of 1.55 cm measured on the Nimbus-5 satellite and rain rates derived from WSR-57 meteorological radar measurements. A specially designed ground based verification experiment was also performed wherein upward viewing microwave brightness temperature measurements at wavelengths of 1.55 cm and 0.81 cm were compared with directly measured rain rates.

Solutions of the heat conduction equation in multilayers for photothermal deflection experiments

NASA Technical Reports Server (NTRS)

Mcgahan, William A.; Cole, K. D.

1992-01-01

Analytical expressions for temperature and laser beam deflection in multilayer medium is derived using Green function techniques. The approach is based on calculation of the normal component of heat fluxes across the boundaries, from which either the beam deflections or the temperature anywhere in space can be found. A general expression for the measured signals for the case of four-quadrant detection is also presented and compared with previous calculations of detector response for finite probe beams.

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.

A new theoretical approach to adsorption desorption behavior of Ga on GaAs surfaces

NASA Astrophysics Data System (ADS)

Kangawa, Y.; Ito, T.; Taguchi, A.; Shiraishi, K.; Ohachi, T.

2001-11-01

We propose a new theoretical approach for studying adsorption-desorption behavior of atoms on semiconductor surfaces. The new theoretical approach based on the ab initio calculations incorporates the free energy of gas phase; therefore we can calculate how adsorption and desorption depends on growth temperature and beam equivalent pressure (BEP). The versatility of the new theoretical approach was confirmed by the calculation of Ga adsorption-desorption transition temperatures and transition BEPs on the GaAs(0 0 1)-(4×2)β2 Ga-rich surface. This new approach is feasible to predict how adsorption and desorption depend on the growth conditions.

A dynamic aerodynamic resistance approach to calculate high resolution sensible heat fluxes in urban areas

NASA Astrophysics Data System (ADS)

Crawford, Ben; Grimmond, Sue; Kent, Christoph; Gabey, Andrew; Ward, Helen; Sun, Ting; Morrison, William

2017-04-01

Remotely sensed data from satellites have potential to enable high-resolution, automated calculation of urban surface energy balance terms and inform decisions about urban adaptations to environmental change. However, aerodynamic resistance methods to estimate sensible heat flux (QH) in cities using satellite-derived observations of surface temperature are difficult in part due to spatial and temporal variability of the thermal aerodynamic resistance term (rah). In this work, we extend an empirical function to estimate rah using observational data from several cities with a broad range of surface vegetation land cover properties. We then use this function to calculate spatially and temporally variable rah in London based on high-resolution (100 m) land cover datasets and in situ meteorological observations. In order to calculate high-resolution QH based on satellite-observed land surface temperatures, we also develop and employ novel methods to i) apply source area-weighted averaging of surface and meteorological variables across the study spatial domain, ii) calculate spatially variable, high-resolution meteorological variables (wind speed, friction velocity, and Obukhov length), iii) incorporate spatially interpolated urban air temperatures from a distributed sensor network, and iv) apply a modified Monte Carlo approach to assess uncertainties with our results, methods, and input variables. Modeled QH using the aerodynamic resistance method is then compared to in situ observations in central London from a unique network of scintillometers and eddy-covariance measurements.

Factors affecting the estimate of primary production from space

NASA Technical Reports Server (NTRS)

Balch, W. M.; Byrne, C. F.

1994-01-01

Remote sensing of primary production in the euphotic zone has been based mostly on visible-band and water-leaving radiance measured with the coastal zone color scanner. There are some robust, simple relationships for calculating integral production based on surface measurements, but they also require knowledge for photoadaptive parameters such as maximum photosynthesis which currently cannot be obtained from spave. A 17,000-station data set is used to show that space-based estimates of maximum photosynthesis could improve predictions of psi, the water column light utiliztion index, which is an important term in many primary productivity models. Temperature is also examined as a factor for predicting hydrographic structure and primary production. A simple model is used to relate temperature and maximum photosynthesis; the model incorporates (1) the positive relationship between maximum photosynthesis and temperature and (2) the strongly negative relationship between temperature and nitrate in the ocean (which directly affects maximum growth rates via nitrogen limitation). Since these two factors relate to carbon and nitrogen, 'balanced carbon/nitrogen assimilation' was calculated using the Redfield ratio, It is expected that the relationship between maximum balanced carbon assimilation versus temperature is concave-down, with the peak dependent on nitrate uptake kinetics, temperature-nitrate relationships,a nd the carbon chlorophyll ration. These predictions were compared with the sea truth data. The minimum turnover time for nitrate was also calculated using this approach. Lastly, sea surface temperature gradients were used to predict the slope of isotherms (a proxy for the slope of isopycnals in many waters). Sea truth data show that at size scales of several hundred kilometers, surface temperature gradients can provide information on the slope of isotherms in the top 200 m of the water column. This is directly relevant to the supply of nutrients into the surface mixed layer, which is useful for predicting integral biomass and primary production.

Windward Cooling: An Overlooked Factor in the Calculation of Wind Chill.

NASA Astrophysics Data System (ADS)

Osczevski, Randall J.

2000-12-01

Wind chill equivalent temperatures calculated from a recent vertical cylinder model of wind chill are several degrees colder than those calculated from a facial cooling model. The latter was based on experiments with a heated model of a face in a wind tunnel. Wind chill has sometimes been modeled as the overall heat transfer from the surface of a cylinder in cross flow, but such models average the cooling over the whole surface and thus minimize the effect of local cooling on the upwind side, particularly at low wind speeds. In this paper, a vertical cylinder model of wind chill has been modified so that just the cooling of its windward side is considered. Wind chill equivalent temperatures calculated with this new model compare favorably with those calculated by the facial cooling model.

A user-friendly one-dimensional model for wet volcanic plumes

USGS Publications Warehouse

Mastin, Larry G.

2007-01-01

This paper presents a user-friendly graphically based numerical model of one-dimensional steady state homogeneous volcanic plumes that calculates and plots profiles of upward velocity, plume density, radius, temperature, and other parameters as a function of height. The model considers effects of water condensation and ice formation on plume dynamics as well as the effect of water added to the plume at the vent. Atmospheric conditions may be specified through input parameters of constant lapse rates and relative humidity, or by loading profiles of actual atmospheric soundings. To illustrate the utility of the model, we compare calculations with field-based estimates of plume height (∼9 km) and eruption rate (>∼4 × 105 kg/s) during a brief tephra eruption at Mount St. Helens on 8 March 2005. Results show that the atmospheric conditions on that day boosted plume height by 1–3 km over that in a standard dry atmosphere. Although the eruption temperature was unknown, model calculations most closely match the observations for a temperature that is below magmatic but above 100°C.

Computing the Viscosity of Supercooled Liquids: Markov Network Model

PubMed Central

Li, Ju; Kushima, Akihiro; Eapen, Jacob; Lin, Xi; Qian, Xiaofeng; Mauro, John C.; Diep, Phong; Yip, Sidney

2011-01-01

The microscopic origin of glass transition, when liquid viscosity changes continuously by more than ten orders of magnitude, is challenging to explain from first principles. Here we describe the detailed derivation and implementation of a Markovian Network model to calculate the shear viscosity of deeply supercooled liquids based on numerical sampling of an atomistic energy landscape, which sheds some light on this transition. Shear stress relaxation is calculated from a master-equation description in which the system follows a transition-state pathway trajectory of hopping among local energy minima separated by activation barriers, which is in turn sampled by a metadynamics-based algorithm. Quantitative connection is established between the temperature variation of the calculated viscosity and the underlying potential energy and inherent stress landscape, showing a different landscape topography or “terrain” is needed for low-temperature viscosity (of order 107 Pa·s) from that associated with high-temperature viscosity (10−5 Pa·s). Within this range our results clearly indicate the crossover from an essentially Arrhenius scaling behavior at high temperatures to a low-temperature behavior that is clearly super-Arrhenius (fragile) for a Kob-Andersen model of binary liquid. Experimentally the manifestation of this crossover in atomic dynamics continues to raise questions concerning its fundamental origin. In this context this work explicitly demonstrates that a temperature-dependent “terrain” characterizing different parts of the same potential energy surface is sufficient to explain the signature behavior of vitrification, at the same time the notion of a temperature-dependent effective activation barrier is quantified. PMID:21464988

An inverse radiation model for optical determination of temperature and species concentration: Development and validation

NASA Astrophysics Data System (ADS)

Ren, Tao; Modest, Michael F.; Fateev, Alexander; Clausen, Sønnik

2015-01-01

In this study, we present an inverse calculation model based on the Levenberg-Marquardt optimization method to reconstruct temperature and species concentration from measured line-of-sight spectral transmissivity data for homogeneous gaseous media. The high temperature gas property database HITEMP 2010 (Rothman et al. (2010) [1]), which contains line-by-line (LBL) information for several combustion gas species, such as CO2 and H2O, was used to predict gas spectral transmissivities. The model was validated by retrieving temperatures and species concentrations from experimental CO2 and H2O transmissivity measurements. Optimal wavenumber ranges for CO2 and H2O transmissivity measured across a wide range of temperatures and concentrations were determined according to the performance of inverse calculations. Results indicate that the inverse radiation model shows good feasibility for measurements of temperature and gas concentration.

Electronic Thermometer Readings

NASA Technical Reports Server (NTRS)

2001-01-01

NASA Stennis' adaptive predictive algorithm for electronic thermometers uses sample readings during the initial rise in temperature and applies an algorithm that accurately and rapidly predicts the steady state temperature. The final steady state temperature of an object can be calculated based on the second-order logarithm of the temperature signals acquired by the sensor and predetermined variables from the sensor characteristics. These variables are calculated during tests of the sensor. Once the variables are determined, relatively little data acquisition and data processing time by the algorithm is required to provide a near-accurate approximation of the final temperature. This reduces the delay in the steady state response time of a temperature sensor. This advanced algorithm can be implemented in existing software or hardware with an erasable programmable read-only memory (EPROM). The capability for easy integration eliminates the expense of developing a whole new system that offers the benefits provided by NASA Stennis' technology.

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

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

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

DOE PAGES

Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...

2017-01-30

The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory

DOE PAGES

Sjostrom, Travis; Daligault, Jérôme

2015-12-09

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we calculate the self-diffusion coefficient, the viscosity coefficient, the electrical and thermal conductivities, and the reflectivity coefficient of hydrogen and aluminum plasmas. Very good agreement is found with orbital-based Kohn-Sham DFT calculations at lower temperatures. Because the computational costs of the method do not increase with temperature, we can produce results at much higher temperatures than is accessible by the Kohn-Sham method. Our results for warmmore » dense aluminum at solid density are inconsistent with the recent experimental results reported by Sperling et al. [Phys. Rev. Lett. 115, 115001 (2015)].« less

Effect of substrate preheating temperature and coating thickness on residual stress in plasma sprayed hydroxyapatite coating

NASA Astrophysics Data System (ADS)

Tang, Dapei

2015-07-01

A thermal-mechanical coupling model was developed based on thermal-elastic- plastic theory according the special process of plasma spraying Hydroxyapatite (HA) coating upon Ti-6Al-4V substrate. On the one hand, the classical Fourier transient heat conduction equation was modified by introducing the effect item of deformation on temperature, on the other hand, the Johnson-Cook model, suitable for high temperature and high strain rate conditions, was used as constitutive equation after considering temperature softening effect, strain hardening effect and strain rate reinforcement effect. Based on the above coupling model, the residual stress field within the HA coating was simulated by using finite element method (FEM). Meanwhile, the substrate preheating temperature and coating thickness on the influence of residual stress components were calculated, respectively. The failure modes of coating were also preliminary analyzed. In addition, in order to verify the reliability of calculation, the material removal measurement technique was applied to determine the residual stress of HA coating near the interface. Some important conclusions are obtained.

Degassing procedure for ultrahigh vacuum

NASA Technical Reports Server (NTRS)

Moore, B. C.

1979-01-01

Calculations based on diffusion coefficients and degassing rates for stainless-steel vacuum chambers indicate that baking at lower temperatures for longer periods give lower ultimate pressures than rapid baking at high temperatures. Process could reduce pressures in chambers for particle accelerators, fusion reactors, material research, and other applications.

Microwave signatures of ice hydrometeors from ground-based observations above Summit, Greenland

DOE PAGES

Pettersen, Claire; Bennartz, Ralf; Kulie, Mark S.; ...

2016-04-15

Multi-instrument, ground-based measurements provide unique and comprehensive data sets of the atmosphere for a specific location over long periods of time and resulting data compliment past and existing global satellite observations. Our paper explores the effect of ice hydrometeors on ground-based, high-frequency passive microwave measurements and attempts to isolate an ice signature for summer seasons at Summit, Greenland, from 2010 to 2013. Furthermore, data from a combination of passive microwave, cloud radar, radiosonde, and ceilometer were examined to isolate the ice signature at microwave wavelengths. By limiting the study to a cloud liquid water path of 40 g m -2more » or less, the cloud radar can identify cases where the precipitation was dominated by ice. These cases were examined using liquid water and gas microwave absorption models, and brightness temperatures were calculated for the high-frequency microwave channels: 90, 150, and 225GHz. By comparing the measured brightness temperatures from the microwave radiometers and the calculated brightness temperature using only gas and liquid contributions, any residual brightness temperature difference is due to emission and scattering of microwave radiation from the ice hydrometeors in the column. The ice signature in the 90, 150, and 225 GHz channels for the Summit Station summer months was isolated. Then, this measured ice signature was compared to an equivalent brightness temperature difference calculated with a radiative transfer model including microwave single-scattering properties for several ice habits. Furthermore, initial model results compare well against the 4 years of summer season isolated ice signature in the high-frequency microwave channels.« less

Validating Satellite-Derived Land Surface Temperature with in Situ Measurements: A Public Health Perspective

PubMed Central

Brines, Shannon J.; Brown, Daniel G.; Dvonch, J. Timothy; Gronlund, Carina J.; Zhang, Kai; Oswald, Evan M.; O’Neill, Marie S.

2013-01-01

Background: Land surface temperature (LST) and percent surface imperviousness (SI), both derived from satellite imagery, have been used to characterize the urban heat island effect, a phenomenon in which urban areas are warmer than non-urban areas. Objectives: We aimed to assess the correlations between LSTs and SI images with actual temperature readings from a ground-based network of outdoor monitors. Methods: We evaluated the relationships among a) LST calculated from a 2009 summertime satellite image of the Detroit metropolitan region, Michigan; b) SI from the 2006 National Land Cover Data Set; and c) ground-based temperature measurements monitored during the same time period at 19 residences throughout the Detroit metropolitan region. Associations between these ground-based temperatures and the average LSTs and SI at different radii around the point of the ground-based temperature measurement were evaluated at different time intervals. Spearman correlation coefficients and corresponding p-values were calculated. Results: Satellite-derived LST and SI values were significantly correlated with 24-hr average and August monthly average ground temperatures at all but two of the radii examined (100 m for LST and 0 m for SI). Correlations were also significant for temperatures measured between 0400 and 0500 hours for SI, except at 0 m, but not LST. Statistically significant correlations ranging from 0.49 to 0.91 were observed between LST and SI. Conclusions: Both SI and LST could be used to better understand spatial variation in heat exposures over longer time frames but are less useful for estimating shorter-term, actual temperature exposures, which can be useful for public health preparedness during extreme heat events. PMID:23777856

Projections of Temperature-Attributable Premature Deaths in 209 U.S. Cities Using a Cluster-Based Poisson Approach

NASA Technical Reports Server (NTRS)

Schwartz, Joel D.; Lee, Mihye; Kinney, Patrick L.; Yang, Suijia; Mills, David; Sarofim, Marcus C.; Jones, Russell; Streeter, Richard; St. Juliana, Alexis; Peers, Jennifer;

Theoretical calculation of CH3F/N2-broadening coefficients and their temperature dependence

NASA Astrophysics Data System (ADS)

Jellali, C.; Maaroufi, N.; Aroui, H.

2018-07-01

Using Robert and Bonamy formalism (with parabolic and exact trajectories) based on the semi-classical impact theory, N2-broadening coefficients of methyl fluoride CH3F were calculated for transitions belonging to the PP-, PQ-, PR-, RP-, RQ- and RR- sub-branches of the ν6 perpendicular band near 8.5 μm. The calculations showed the predominance of the dipole-quadruple interaction. The J and K rotational quantum numbers dependencies of the computed coefficients that are consistent with previous measurements were clearly observed in this study. For a fixed value of J, we noticed a decrease in the broadening coefficients, which was more significant at lower J values. In order to deduce the temperature exponent, the N2-broadening coefficients of CH3F were calculated at various temperatures of atmospheric interest between 183 and 296 K with J ≤ 60 and K ≤ 10. These exponents were, in general, J-dependent and K-independent, except for K close to J.

Effect of temperature on compact layer of Pt electrode in PEMFCs by first-principles molecular dynamics calculations

NASA Astrophysics Data System (ADS)

He, Yang; Chen, Changfeng; Yu, Haobo; Lu, Guiwu

2017-01-01

Formation of the double-layer electric field and capacitance of the water-metal interface is of significant interest in physicochemical processes. In this study, we perform first- principles molecular dynamics simulations on the water/Pt(111) interface to investigate the temperature dependence of the compact layer electric field and capacitance based on the calculated charge densities. On the Pt (111) surface, water molecules form ice-like structures that exhibit more disorder along the height direction with increasing temperature. The Osbnd H bonds of more water molecules point toward the Pt surface to form Ptsbnd H covalent bonds with increasing temperature, which weaken the corresponding Osbnd H bonds. In addition, our calculated capacitance at 300 K is 15.2 mF/cm2, which is in good agreement with the experimental results. As the temperature increases from 10 to 450 K, the field strength and capacitance of the compact layer on Pt (111) first increase and then decrease slightly, which is significant for understanding the water/Pt interface from atomic level.

First-principles calculation of defect free energies: General aspects illustrated in the case of bcc Fe

NASA Astrophysics Data System (ADS)

Murali, D.; Posselt, M.; Schiwarth, M.

2015-08-01

Modeling of nanostructure evolution in solids requires comprehensive data on the properties of defects such as the vacancy and foreign atoms. Since most processes occur at elevated temperatures, not only the energetics of defects in the ground state, but also their temperature-dependent free energies must be known. The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc Fe. First of all, the ground-state properties of the vacancy, the foreign atoms Cu, Y, Ti, Cr, Mn, Ni, V, Mo, Si, Al, Co, O, and the O-vacancy pair are determined under constant volume (CV) as well as zero-pressure (ZP) conditions, and relations between the results of both kinds of calculations are discussed. Second, the phonon contribution to defect free energies is calculated within the harmonic approximation using the equilibrium atomic positions determined in the ground state under CV and ZP conditions. In most cases, the ZP-based free formation energy decreases monotonously with temperature, whereas for CV-based data both an increase and a decrease were found. The application of a quasiharmonic correction to the ZP-based data does not modify this picture significantly. However, the corrected data are valid under zero-pressure conditions at higher temperatures than in the framework of the purely harmonic approach. The difference between CV- and ZP-based data is mainly due to the volume change of the supercell since the relative arrangement of atoms in the environment of the defects is nearly identical in the two cases. A simple transformation similar to the quasiharmonic approach is found between the CV- and ZP-based frequencies. Therefore, it is not necessary to calculate these quantities and the corresponding defect free energies separately. In contrast to ground-state energetics, the CV- and ZP-based defect free energies do not become equal with increasing supercell size. Third, it was found that the contribution of electron excitations to the defect free energy can lead to an additional deviation of the total free energy from the ground-state value or can compensate the deviation caused by the phonon contribution. Finally, self-diffusion via the vacancy mechanism is investigated. The ratio of the respective CV- and ZP-based results for the vacancy diffusivity is nearly equal to the reciprocal of that for the equilibrium concentration. This behavior leads to almost identical CV- and ZP-based values for the self-diffusion coefficient. Obviously, this agreement is accidental. The consideration of the temperature dependence of the magnetization yields self-diffusion data in very good agreement with experiments.

Neutronics and Transient Calculations for the Conversion of the Transient Reactor Rest Facility (TREAT)

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

Kontogeorgakos, Dimitrios C.; Connaway, Heather M.; Papadias, Dionissios D.

2015-01-01

The Transient Reactor Test Facility (TREAT) is a graphite-reflected, graphitemoderated, and air-cooled reactor fueled with 93.1% enriched UO2 particles dispersed in graphite, with a carbon-to-235U ratio of ~10000:1. TREAT was used to simulate accident conditions by subjecting fuel test samples placed at the center of the core to high energy transient pulses. The transient pulse production is based on the core’s selflimiting nature due to the negative reactivity feedback provided by the fuel graphite as the core temperature rises. The analysis of the conversion of TREAT to low enriched uranium (LEU) is currently underway. This paper presents the analytical methodsmore » used to calculate the transient performance of TREAT in terms of power pulse production and resulting peak core temperatures. The validation of the HEU neutronics TREAT model, the calculation of the temperature distribution and the temperature reactivity feedback as well as the number of fissions generated inside fuel test samples are discussed.« less

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

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

Adam, Ahmad Y.; Jensen, Per, E-mail: jensen@uni-wuppertal.de; Yachmenev, Andrey

2015-12-28

We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in verymore » good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.« less

Spatio-temporal reconstruction of air temperature maps and their application to estimate rice growing season heat accumulation using multi-temporal MODIS data*

PubMed Central

Zhang, Li-wen; Huang, Jing-feng; Guo, Rui-fang; Li, Xin-xing; Sun, Wen-bo; Wang, Xiu-zhen

2013-01-01

The accumulation of thermal time usually represents the local heat resources to drive crop growth. Maps of temperature-based agro-meteorological indices are commonly generated by the spatial interpolation of data collected from meteorological stations with coarse geographic continuity. To solve the critical problems of estimating air temperature (T a) and filling in missing pixels due to cloudy and low-quality images in growing degree days (GDDs) calculation from remotely sensed data, a novel spatio-temporal algorithm for T a estimation from Terra and Aqua moderate resolution imaging spectroradiometer (MODIS) data was proposed. This is a preliminary study to calculate heat accumulation, expressed in accumulative growing degree days (AGDDs) above 10 °C, from reconstructed T a based on MODIS land surface temperature (LST) data. The verification results of maximum T a, minimum T a, GDD, and AGDD from MODIS-derived data to meteorological calculation were all satisfied with high correlations over 0.01 significant levels. Overall, MODIS-derived AGDD was slightly underestimated with almost 10% relative error. However, the feasibility of employing AGDD anomaly maps to characterize the 2001–2010 spatio-temporal variability of heat accumulation and estimating the 2011 heat accumulation distribution using only MODIS data was finally demonstrated in the current paper. Our study may supply a novel way to calculate AGDD in heat-related study concerning crop growth monitoring, agricultural climatic regionalization, and agro-meteorological disaster detection at the regional scale. PMID:23365013

Spatio-temporal reconstruction of air temperature maps and their application to estimate rice growing season heat accumulation using multi-temporal MODIS data.

PubMed

Zhang, Li-wen; Huang, Jing-feng; Guo, Rui-fang; Li, Xin-xing; Sun, Wen-bo; Wang, Xiu-zhen

2013-02-01

The accumulation of thermal time usually represents the local heat resources to drive crop growth. Maps of temperature-based agro-meteorological indices are commonly generated by the spatial interpolation of data collected from meteorological stations with coarse geographic continuity. To solve the critical problems of estimating air temperature (T(a)) and filling in missing pixels due to cloudy and low-quality images in growing degree days (GDDs) calculation from remotely sensed data, a novel spatio-temporal algorithm for T(a) estimation from Terra and Aqua moderate resolution imaging spectroradiometer (MODIS) data was proposed. This is a preliminary study to calculate heat accumulation, expressed in accumulative growing degree days (AGDDs) above 10 °C, from reconstructed T(a) based on MODIS land surface temperature (LST) data. The verification results of maximum T(a), minimum T(a), GDD, and AGDD from MODIS-derived data to meteorological calculation were all satisfied with high correlations over 0.01 significant levels. Overall, MODIS-derived AGDD was slightly underestimated with almost 10% relative error. However, the feasibility of employing AGDD anomaly maps to characterize the 2001-2010 spatio-temporal variability of heat accumulation and estimating the 2011 heat accumulation distribution using only MODIS data was finally demonstrated in the current paper. Our study may supply a novel way to calculate AGDD in heat-related study concerning crop growth monitoring, agricultural climatic regionalization, and agro-meteorological disaster detection at the regional scale.

Thermal Expansion: Using Calculator-Based Laboratory Technology to Observe the Anomalous Behavior of Water

ERIC Educational Resources Information Center

Branco, Mario; Soletta, Isabella

2005-01-01

An experiment that consists of following the changes in temperature at different depths in a precooled liquid while the liquid slowly warms up to the temperature of the surrounding environment is presented. The experiment might be used in a course on temperature, on heat transmission, and in particular in the study of convection currents.

Wine grape cultivar influence on the performance of models that predict the lower threshold canopy temperature of a water stress index

USDA-ARS?s Scientific Manuscript database

The calculation of a thermal based Crop Water Stress Index (CWSI) requires an estimate of canopy temperature under non-water stressed conditions. The objective of this study was to assess the influence of different wine grape cultivars on the performance of models that predict canopy temperature non...

Multiphase aluminum equations of state via density functional theory

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

Sjostrom, Travis; Crockett, Scott; Rudin, Sven

2016-10-03

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide amore » slightly modified equation of state for the aluminum 6061 alloy.« less

Prediction of scuffing failure based on competitive kinetics of oxide formation and removal: Application to lubricated sliding of AISI 52100 steel on steel

NASA Astrophysics Data System (ADS)

Cutiongco, Eric C.; Chung, Yip-Wah

1994-07-01

A method for predicting scuffing failure based on the competitive kinetics of oxide formation and removal has been developed and applied to the sliding of AISI 52100 steel on steel with poly-alpha-olefin as the lubricant. Oxide formation rates were determining using static oxidation tests on coupons of 52100 steel covered with poly-alpha-olefin at temperatures of 140 C to 250 C. Oxide removal rates were determined at different combinations of initial average nominal contact pressures (950 MPa to 1578 MPa) and sliding velocities (0.4 m/s to 1.8 m/s) using a ball-on-disk vacuum tribotester. The nominal asperity flash temperatures generated during the wear tests were calculated and the temperatures corresponding to the intersection of the the Arrhenius plots of oxide formation and removal rates were determined and taken as the critical failure temperatures. The pressure-velocity failure transition diagram was constructed by plotting the critical failure temperatures along isotherms of average nominal asperity flash temperatures calculated at different combinations of contact stress and sliding speed. The predicted failure transition curve agreed well with experimental scuffing data.

A new ultrasonic temperature measurement system for air conditioners in automobiles

NASA Astrophysics Data System (ADS)

Liao, Teh-Lu; Tsai, Wen-Yuan; Huang, Chih-Feng

2004-02-01

This paper presents a microcomputer-based ultrasonic temperature sensor system to measure the temperature of an air conditioner (AC) in an automobile. It uses the ultrasonic measurement of the changes in the speed of sound in the air to determine the temperature of the environmental air. The changes in the speed of sound are calculated by combining time-of-flight (TOF) and phase shift techniques. This method can work in a wider range than using phase shift alone and is more accurate than the TOF scheme. In the proposed system, we use 40 ± 2 kHz ultrasonic transducers and adopt a single-pass operation. An 89c51 single-chip microcomputer-based binary frequency shift-keyed (BFSK) signal generator and phase detector are designed to record and calculate the TOF, phase shift of the two frequencies and temperature. These data are then sent to either an LCD display or to a PC for calibration and examination. Experimental results show that the proposed measurement system has a high accuracy of ± 0.4 °C from 0 to 80 °C and can reflect the temperature change within 100 ms.

A statistical learning approach to the modeling of chromatographic retention of oligonucleotides incorporating sequence and secondary structure data

PubMed Central

Sturm, Marc; Quinten, Sascha; Huber, Christian G.; Kohlbacher, Oliver

2007-01-01

We propose a new model for predicting the retention time of oligonucleotides. The model is based on ν support vector regression using features derived from base sequence and predicted secondary structure of oligonucleotides. Because of the secondary structure information, the model is applicable even at relatively low temperatures where the secondary structure is not suppressed by thermal denaturing. This makes the prediction of oligonucleotide retention time for arbitrary temperatures possible, provided that the target temperature lies within the temperature range of the training data. We describe different possibilities of feature calculation from base sequence and secondary structure, present the results and compare our model to existing models. PMID:17567619

Study on the Mathematical Model of Dielectric Recovery Characteristics in High Voltage SF6 Circuit Breaker

NASA Astrophysics Data System (ADS)

Lin, Xin; Wang, Feiming; Xu, Jianyuan; Xia, Yalong; Liu, Weidong

2016-03-01

According to the stream theory, this paper proposes a mathematical model of the dielectric recovery characteristic based on the two-temperature ionization equilibrium equation. Taking the dynamic variation of charged particle's ionization and attachment into account, this model can be used in collaboration with the Coulomb collision model, which gives the relationship of the heavy particle temperature and electron temperature to calculate the electron density and temperature under different pressure and electric field conditions, so as to deliver the breakdown electric field strength under different pressure conditions. Meanwhile an experiment loop of the circuit breaker has been built to measure the breakdown voltage. It is shown that calculated results are in conformity with experiment results on the whole while results based on the stream criterion are larger than experiment results. This indicates that the mathematical model proposed here is more accurate for calculating the dielectric recovery characteristic, it is derived from the stream model with some improvement and refinement and has great significance for increasing the simulation accuracy of circuit breaker's interruption characteristic. supported by Science and Technology Project of State Grid Corporation of China (No. GY17201200063), National Natural Science Foundation of China (No. 51277123), Basic Research Project of Liaoning Key Laboratory of Education Department (LZ2015055)

Impurity concentration and temperature dependence of the refractive indices of Er3+ doped ceramic Y2O3.

PubMed

Joshi, A; Haynes, N D; Zelmon, D E; Stafsudd, O; Shori, R

2012-02-13

The refractive indices and thermo-optic coefficients for varying concentrations of Er3+ doped polycrystalline yttria were measured at a variety of wavelengths and temperatures. A Lorenz oscillator model was employed to model the room temperature indices and thermo-optic coefficients were calculated based on temperature dependent index measurements from 0.45 to 1.064 microns. Some consequences relating to thermal lensing are discussed.

An Accurate Temperature Correction Model for Thermocouple Hygrometers 1

PubMed Central

Savage, Michael J.; Cass, Alfred; de Jager, James M.

1982-01-01

Numerous water relation studies have used thermocouple hygrometers routinely. However, the accurate temperature correction of hygrometer calibration curve slopes seems to have been largely neglected in both psychrometric and dewpoint techniques. In the case of thermocouple psychrometers, two temperature correction models are proposed, each based on measurement of the thermojunction radius and calculation of the theoretical voltage sensitivity to changes in water potential. The first model relies on calibration at a single temperature and the second at two temperatures. Both these models were more accurate than the temperature correction models currently in use for four psychrometers calibrated over a range of temperatures (15-38°C). The model based on calibration at two temperatures is superior to that based on only one calibration. The model proposed for dewpoint hygrometers is similar to that for psychrometers. It is based on the theoretical voltage sensitivity to changes in water potential. Comparison with empirical data from three dewpoint hygrometers calibrated at four different temperatures indicates that these instruments need only be calibrated at, e.g. 25°C, if the calibration slopes are corrected for temperature. PMID:16662241

Fiber optic photoelastic pressure sensor for high temperature gases

NASA Technical Reports Server (NTRS)

Wesson, Laurence N.; Redner, Alex S.; Baumbick, Robert J.

1990-01-01

A novel fiber optic pressure sensor based on the photoelastic effects has been developed for extremely high temperature gases. At temperatures varying from 25 to 650 C, the sensor experiences no change in the peak pressure of the transfer function and only a 10 percent drop in dynamic range. Refinement of the sensor has resulted in an optoelectronic interface and processor software which can calculate pressure values within 1 percent of full scale at any temperature within the full calibrated temperature range.

Sensitivity of blackbody effective emissivity to wavelength and temperature: By genetic algorithm

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

Ejigu, E. K.; Liedberg, H. G.

A variable-temperature blackbody (VTBB) is used to calibrate an infrared radiation thermometer (pyrometer). The effective emissivity (ε{sub eff}) of a VTBB is dependent on temperature and wavelength other than the geometry of the VTBB. In the calibration process the effective emissivity is often assumed to be constant within the wavelength and temperature range. There are practical situations where the sensitivity of the effective emissivity needs to be known and correction has to be applied. We present a method using a genetic algorithm to investigate the sensitivity of the effective emissivity to wavelength and temperature variation. Two matlab® programs are generated:more » the first to model the radiance temperature calculation and the second to connect the model to the genetic algorithm optimization toolbox. The effective emissivity parameter is taken as a chromosome and optimized at each wavelength and temperature point. The difference between the contact temperature (reading from a platinum resistance thermometer or liquid in glass thermometer) and radiance temperature (calculated from the ε{sub eff} values) is used as an objective function where merit values are calculated and best fit ε{sub eff} values selected. The best fit ε{sub eff} values obtained as a solution show how sensitive they are to temperature and wavelength parameter variation. Uncertainty components that arise from wavelength and temperature variation are determined based on the sensitivity analysis. Numerical examples are considered for illustration.« less

THR-TH: a high-temperature gas-cooled nuclear reactor core thermal hydraulics code

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

Vondy, D.R.

1984-07-01

The ORNL version of PEBBLE, the (RZ) pebble bed thermal hydraulics code, has been extended for application to a prismatic gas cooled reactor core. The supplemental treatment is of one-dimensional coolant flow in up to a three-dimensional core description. Power density data from a neutronics and exposure calculation are used as the basic information for the thermal hydraulics calculation of heat removal. Two-dimensional neutronics results may be expanded for a three-dimensional hydraulics calculation. The geometric description for the hydraulics problem is the same as used by the neutronics code. A two-dimensional thermal cell model is used to predict temperatures inmore » the fuel channel. The capability is available in the local BOLD VENTURE computation system for reactor core analysis with capability to account for the effect of temperature feedback by nuclear cross section correlation. Some enhancements have also been added to the original code to add pebble bed modeling flexibility and to generate useful auxiliary results. For example, an estimate is made of the distribution of fuel temperatures based on average and extreme conditions regularly calculated at a number of locations.« less

Comparison of transient measurements of infrared radiation and stress waves for practical ablation monitoring during photorefractive keratectomy

NASA Astrophysics Data System (ADS)

Ishihara, Miya; Arai, Tsunenori; Kikuchi, Makoto; Nakano, Hironori; Kawauchi, Satoko; Obara, Minoru

1998-05-01

We compared infrared radiation measurement with stress wave measurement for real-time ablation monitoring during photorefractive keratectomy (PRK). We estimated temperature elevation which may be one of the most effective parameter for PRK monitoring, because the ablation mechanism is mainly attributed to thermal kinetics. The temperature elevation of ablated cornea was evaluated by the infrared radiation and the stress wave. The thermal radiation from irradiated cornea was detected by a MCT detector. The measured signal increased sharply just after the laser irradiation and decreased quasi- exponentially. We could calculate the temperature elevation by observed signal using Stefan-Boltzmann radiation law. In the case of the gelatin gel (15% wt) ablation in vitro, the temperature elevation was 97 deg. at 208 mJ/cm2 in the laser fluence. We also measured transient stress wave by the acoustic transducer which was made by polyvinylidene fluoride (PVDF) film. The temperature elevation could be calculated from the peak stress amplitude based on the short pulsed laser ablation theory. The good agreement on the temperature elevation was obtained between the infrared and the stress based estimations. Due to non-contact and non-invasive method, our infrared measurements for temperature elevation monitoring may be available to accomplish the feedback control on the PRK.

Thermal analysis of large-capacity LiFePO4 power batteries for electric vehicles

NASA Astrophysics Data System (ADS)

Lin, Chunjing; Xu, Sichuan; Li, Zhao; Li, Bin; Chang, Guofeng; Liu, Jinling

2015-10-01

Excellent design of a thermal management system requires good understanding of the thermal behaviors of power batteries. In this study, the electrochemical and heat performances of a prismatic 40 Ah C/LiFePO4 battery are investigated with a focus on the influence of temperature on cell capacity in a mixed charge-discharge cycle. In addition, the heat generation and energy efficiency of a battery are determined during charge and discharge at different current rates. The experimental results indicate that in certain temperature ranges, both the charging and discharging capacities increase significantly as the temperature increases. In addition, the energy efficiency reaches more than 95% when the battery runs at a current rate of 0.33 C-2 C and temperature of 25-45 °C. A thermal mathematical model based on experimentally obtained internal resistances and entropy coefficients is developed. Using this model, the increase in the battery temperature is simulated based on specific heat values that are measured experimentally and calculated theoretically. The results from the simulation indicate that the temperature increase agrees well with the experimental values, the measured specific heat provides better results than the calculated specific heat and the heat generated decreases as the temperature increases.

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets

NASA Astrophysics Data System (ADS)

Patrick, Christopher E.; Kumar, Santosh; Balakrishnan, Geetha; Edwards, Rachel S.; Lees, Martin R.; Petit, Leon; Staunton, Julie B.

2018-03-01

Magnetocrystalline anisotropy, the microscopic origin of permanent magnetism, is often explained in terms of ferromagnets. However, the best performing permanent magnets based on rare earths and transition metals (RE-TM) are in fact ferrimagnets, consisting of a number of magnetic sublattices. Here we show how a naive calculation of the magnetocrystalline anisotropy of the classic RE-TM ferrimagnet GdCo5 gives numbers that are too large at 0 K and exhibit the wrong temperature dependence. We solve this problem by introducing a first-principles approach to calculate temperature-dependent magnetization versus field (FPMVB) curves, mirroring the experiments actually used to determine the anisotropy. We pair our calculations with measurements on a recently grown single crystal of GdCo5 , and find excellent agreement. The FPMVB approach demonstrates a new level of sophistication in the use of first-principles calculations to understand RE-TM magnets.

Calculating the Magnetic Anisotropy of Rare-Earth-Transition-Metal Ferrimagnets.

PubMed

Patrick, Christopher E; Kumar, Santosh; Balakrishnan, Geetha; Edwards, Rachel S; Lees, Martin R; Petit, Leon; Staunton, Julie B

2018-03-02

Magnetocrystalline anisotropy, the microscopic origin of permanent magnetism, is often explained in terms of ferromagnets. However, the best performing permanent magnets based on rare earths and transition metals (RE-TM) are in fact ferrimagnets, consisting of a number of magnetic sublattices. Here we show how a naive calculation of the magnetocrystalline anisotropy of the classic RE-TM ferrimagnet GdCo_{5} gives numbers that are too large at 0 K and exhibit the wrong temperature dependence. We solve this problem by introducing a first-principles approach to calculate temperature-dependent magnetization versus field (FPMVB) curves, mirroring the experiments actually used to determine the anisotropy. We pair our calculations with measurements on a recently grown single crystal of GdCo_{5}, and find excellent agreement. The FPMVB approach demonstrates a new level of sophistication in the use of first-principles calculations to understand RE-TM magnets.

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

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

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Modeling the dynamic equilibrium between oligomers of (AlOCH3)n in methylaluminoxane (MAO). A theoretical study based on a combined quantum mechanical and statistical mechanical approach.

PubMed

Zurek, E; Woo, T K; Firman, T K; Ziegler, T

2001-01-15

Density functional theory (DFT) has been used to calculate the energies of 36 different methylaluminoxane (MAO) cage structures with the general formula (MeAlO)n, where n ranges from 4 to 16. A least-squares fit has been used to devise a formula which predicts the total energies of the MAO with different n's giving an rms deviation of 4.70 kcal/mol. These energies in conjunction with frequency calculations based on molecular mechanics have been used to estimate the finite temperature enthalpies, entropies, and free energies for these MAO structures. Furthermore, formulas have been devised which predict finite temperature enthalpies and entropies for MAO structures of any n for a temperature range of 198.15-598.15 K. Using these formulas, the free energies at different temperatures have been predicted for MAO structures where n ranges from 17 to 30. The free energy values were then used to predict the percentage of each n found at a given temperature. Our calculations give an average n value of 18.41, 17.23, 16.89, and 15.72 at 198.15, 298.15, 398.15, and 598.15 K, respectively. Topological arguments have also been used to show that the MAO cage structure contains a limited amount of square faces as compared to octagonal and hexagonal ones. It is also suggested that the limited number of square faces with their strained Al-O bonds explain the high molar Al:catalyst ratio required for activation. Moreover, in this study we outline a general methodology which may be used to calculate the percent abundance of an equilibrium mixture of oligomers with the general formula (X)n.

Changes in heat waves indices in Romania over the period 1961-2015

NASA Astrophysics Data System (ADS)

Croitoru, Adina-Eliza; Piticar, Adrian; Ciupertea, Antoniu-Flavius; Roşca, Cristina Florina

2016-11-01

In the last two decades many climate change studies have focused on extreme temperatures as they have a significant impact on environment and society. Among the weather events generated by extreme temperatures, heat waves are some of the most harmful. The main objective of this study was to detect and analyze changes in heat waves in Romania based on daily observation data (maximum and minimum temperature) over the extended summer period (May-Sept) using a set of 10 indices and to explore the spatial patterns of changes. Heat wave data series were derived from daily maximum and minimum temperature data sets recorded in 29 weather stations across Romania over a 55-year period (1961-2015). In this study, the threshold chosen was the 90th percentile calculated based on a 15-day window centered on each calendar day, and for three baseline periods (1961-1990, 1971-2000, and 1981-2010). Two heat wave definitions were considered: at least three consecutive days when maximum temperature exceeds 90th percentile, and at least three consecutive days when minimum temperature exceeds 90th percentile. For each of them, five variables were calculated: amplitude, magnitude, number of events, duration, and frequency. Finally, 10 indices resulted for further analysis. The main results are: most of the indices have statistically significant increasing trends; only one index for one weather station indicated statistically significant decreasing trend; the changes are more intense in case of heat waves detected based on maximum temperature compared to those obtained for heat waves identified based on minimum temperature; western and central regions of Romania are the most exposed to increasing heat waves.

Lunar Polar Cold Traps: Spatial Distribution and Temperatures

NASA Astrophysics Data System (ADS)

Paige, David A.; Siegler, M.; Lawrence, D. J.

2006-09-01

We have developed a ray-tracing and radiosity model that can accurately calculate lunar surface and subsurface temperatures for arbitrary topography. Using available digital elevation models for the lunar north and south polar regions derived from Clementine laser altimeter and image data, as well as ground-based radar data, we have calculated lunar surface and subsurface temperatures at 2 km resolution that include full effects of indirect solar and infrared radiation due to topography. We compare our thermal model results with maps of epithermal neutron flux measured by Lunar Prospector. When we use the ray tracing and thermal model to account for the effects of temperature and topography on the neutron measurements, our results show that the majority of the moon's polar cold traps are not filled with water ice.

A new heat transfer analysis in machining based on two steps of 3D finite element modelling and experimental validation

NASA Astrophysics Data System (ADS)

Haddag, B.; Kagnaya, T.; Nouari, M.; Cutard, T.

2013-01-01

Modelling machining operations allows estimating cutting parameters which are difficult to obtain experimentally and in particular, include quantities characterizing the tool-workpiece interface. Temperature is one of these quantities which has an impact on the tool wear, thus its estimation is important. This study deals with a new modelling strategy, based on two steps of calculation, for analysis of the heat transfer into the cutting tool. Unlike the classical methods, considering only the cutting tool with application of an approximate heat flux at the cutting face, estimated from experimental data (e.g. measured cutting force, cutting power), the proposed approach consists of two successive 3D Finite Element calculations and fully independent on the experimental measurements; only the definition of the behaviour of the tool-workpiece couple is necessary. The first one is a 3D thermomechanical modelling of the chip formation process, which allows estimating cutting forces, chip morphology and its flow direction. The second calculation is a 3D thermal modelling of the heat diffusion into the cutting tool, by using an adequate thermal loading (applied uniform or non-uniform heat flux). This loading is estimated using some quantities obtained from the first step calculation, such as contact pressure, sliding velocity distributions and contact area. Comparisons in one hand between experimental data and the first calculation and at the other hand between measured temperatures with embedded thermocouples and the second calculation show a good agreement in terms of cutting forces, chip morphology and cutting temperature.

Advection of Potential Temperature in the Atmosphere of Irradiated Exoplanets: A Robust Mechanism to Explain Radius Inflation

NASA Technical Reports Server (NTRS)

Tremblin, P.; Chabrier, G.; Mayne, N. J.; Amundsen, D. S.; Baraffe, I.; Debras, F.; Drummond, B.; Manners, J.; Fromang, S.

2017-01-01

The anomalously large radii of strongly irradiated exoplanets have remained a major puzzle in astronomy. Based on a two-dimensional steady-state atmospheric circulation model, the validity of which is assessed by comparison to three-dimensional calculations, we reveal a new mechanism, namely the advection of the potential temperature due to mass and longitudinal momentum conservation, a process occurring in the Earth's atmosphere or oceans. In the deep atmosphere, the vanishing heating flux forces the atmospheric structure to converge to a hotter adiabat than the one obtained with 1D calculations, implying a larger radius for the planet. Not only do the calculations reproduce the observed radius of HD 209458b, but also reproduce the observed correlation between radius inflation and irradiation for transiting planets. Vertical advection of potential temperature induced by non-uniform atmospheric heating thus provides a robust mechanism to explain the inflated radii of irradiated hot Jupiters.

Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

NASA Astrophysics Data System (ADS)

Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

2016-09-01

We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

Calculated occultation profiles of Io and the hot spots

NASA Technical Reports Server (NTRS)

Mcewen, A. S.; Soderblom, L. A.; Matson, D. L.; Johnson, T. V.; Lunine, J. I.

1986-01-01

Occultations of Io by other Galilean satellites in 1985 provide a means to locate volcanic hot spots and to model their temperatures. The expected time variations in the integral reflected and emitted radiation of the occultations are computed as a function of wavelength (visual to 8.7 microns). The best current ephemerides were used to calculate the geometry of each event as viewed from earth. Visual reflectances were modeled from global mosaics of Io. Thermal emission from the hot spots was calculated from Voyager 1 IRIS observations and, for regions unobserved by IRIS, from a model based on the distribution of low-albedo features. The occultations may help determine (1) the location and temperature distribution of Loki; (2) the source(s) of excess emission in the region from long 50 deg to 200 deg and (3) the distribution of small, high-temperature sources.

Spectroscopic studies of GTA welding plasmas. Temperature calculation and dilution measurement

NASA Astrophysics Data System (ADS)

Lacroix, D.; Boudot, C.; Jeandel, G.

1999-10-01

A spectroscopic study of the GTAW plasma-plume created during the welding of stainless steel and other materials (iron, nickel and chromium) has been carried out. The spectra of these plasmas have been studied for several welding parameters. Temperature calculations are based on the observation of relative intensities and shapes of the emission peaks. We assume that the plasma is in local thermal equilibrium. The temperature is calculated with the Boltzmann plot method from twelve iron emission lines (in the range 368 385 nm): it varies between 9650 and 12 100 K. Dilution experiments have been carried out. We checked the mixing of metals: during welding of two different metallic plates and during welding with an Inconel wire. Dilution is monitored following the intensity of some characteristic emission lines (chromium and nickel). Comparison of spectroscopic results and metallographic ones is made.

Suitable Water Flow and Water Temperature Difference of Blast Furnace

NASA Astrophysics Data System (ADS)

Zuo, Hai-bin; Li, Qian; Zhang, Jian-liang; Shen, Meng; Tie, Jin-yan; Jiao, Ke-xin

This paper designs three factors such as temperature, pH, conductivity and three levels of orthogonal test. Temperature is a significant factor. However PH and conductivity are not significant through poor analysis. Further research is conducted on the temperature. Temperature stability is 50°C. Suitable water velocity is 2.3m/s, which is calculated based on the largest part of the heat flux intensity and the corresponding water temperature should be controlled with 1.5°C. Meanwhile, water velocity increased has little effect on the heat transfer capabilities.

Recoil-free Fraction in Amorphous and Nanocrystalline Aluminium Based Alloys

NASA Astrophysics Data System (ADS)

Sitek, Jozef

2008-10-01

Aluminium based rapidly quenched alloys of nominal composition Al90Fe7Nb3 and Al94Fe2V4 were studied by Mössbauer spectroscopy. We have measured the recoil-free fraction and thermal shift at room and liquid nitrogen temperature. The frequency modes of atomic vibrations were determined and consequently the characteristic Debye temperature was derived. Characteristic temperature calculated from f-factor was lower than those fitted from second order Doppler shift. This indicates the presence of different frequency modes for amorphous and nanocrystalline states.

High temperature thermoelectric properties of rock-salt structure PbS

DOE PAGES

Parker, David S.; Singh, David J.

2013-12-18

We present an analysis of the high temperature transport properties of rock-salt structure PbS, a sister compound to the better studied lead chalcogenides PbSe and PbTe. In this study, we find thermopower magnitudes exceeding 200 V/K in a wide doping range for temperatures of 800 K and above. Based on these calculations, and an analysis of recent experimental work we find that this material has a potential for high thermoelectric performance. Also, we find favorable mechanical properties, based on an analysis of published data.

On the impacts of computing daily temperatures as the average of the daily minimum and maximum temperatures

NASA Astrophysics Data System (ADS)

Villarini, Gabriele; Khouakhi, Abdou; Cunningham, Evan

2017-12-01

Daily temperature values are generally computed as the average of the daily minimum and maximum observations, which can lead to biases in the estimation of daily averaged values. This study examines the impacts of these biases on the calculation of climatology and trends in temperature extremes at 409 sites in North America with at least 25 years of complete hourly records. Our results show that the calculation of daily temperature based on the average of minimum and maximum daily readings leads to an overestimation of the daily values of 10+ % when focusing on extremes and values above (below) high (low) thresholds. Moreover, the effects of the data processing method on trend estimation are generally small, even though the use of the daily minimum and maximum readings reduces the power of trend detection ( 5-10% fewer trends detected in comparison with the reference data).

Analysis of fatigue reliability for high temperature and high pressure multi-stage decompression control valve

NASA Astrophysics Data System (ADS)

Yu, Long; Xu, Juanjuan; Zhang, Lifang; Xu, Xiaogang

2018-03-01

Based on stress-strength interference theory to establish the reliability mathematical model for high temperature and high pressure multi-stage decompression control valve (HMDCV), and introduced to the temperature correction coefficient for revising material fatigue limit at high temperature. Reliability of key dangerous components and fatigue sensitivity curve of each component are calculated and analyzed by the means, which are analyzed the fatigue life of control valve and combined with reliability theory of control valve model. The impact proportion of each component on the control valve system fatigue failure was obtained. The results is shown that temperature correction factor makes the theoretical calculations of reliability more accurate, prediction life expectancy of main pressure parts accords with the technical requirements, and valve body and the sleeve have obvious influence on control system reliability, the stress concentration in key part of control valve can be reduced in the design process by improving structure.

High temperature spectral emissivity measurement using integral blackbody method

NASA Astrophysics Data System (ADS)

Pan, Yijie; Dong, Wei; Lin, Hong; Yuan, Zundong; Bloembergen, Pieter

2016-10-01

Spectral emissivity is a critical material's thermos-physical property for heat design and radiation thermometry. A prototype instrument based upon an integral blackbody method was developed to measure material's spectral emissivity above 1000 °. The system was implemented with an optimized commercial variable-high-temperature blackbody, a high speed linear actuator, a linear pyrometer, and an in-house designed synchronization circuit. A sample was placed in a crucible at the bottom of the blackbody furnace, by which the sample and the tube formed a simulated blackbody which had an effective total emissivity greater than 0.985. During the measurement, the sample was pushed to the end opening of the tube by a graphite rod which was actuated through a pneumatic cylinder. A linear pyrometer was used to monitor the brightness temperature of the sample surface through the measurement. The corresponding opto-converted voltage signal was fed and recorded by a digital multi-meter. A physical model was proposed to numerically evaluate the temperature drop along the process. Tube was discretized as several isothermal cylindrical rings, and the temperature profile of the tube was measurement. View factors between sample and rings were calculated and updated along the whole pushing process. The actual surface temperature of the sample at the end opening was obtained. Taking advantages of the above measured voltage profile and the calculated true temperature, spectral emissivity under this temperature point was calculated.

A Numeric Study of the Dependence of the Surface Temperature of Beta-Layered Regions on Absolute Thickness

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

Ebey, Peter S.; Asaki, Thomas J.; Hoffer, James K.

2000-01-15

Beta-layering of deuterium-tritium (D-T) ice in spherical shell geometries is numerically and analytically considered to investigate the relationship between temperature differences that arise because of inner-surface perturbations and the absolute shell thickness. The calculations use dimensions based on a proposed design of an inertial confinement fusion target for use at the National Ignition Facility. The temperature differences are calculated within D-T ice shells of varying total thicknesses, and the temperature differences calculated in three dimensions are compared both to the one-dimensional results and to the expected limits in three dimensions for long- and short-wavelength surface perturbations. The three-dimensional numeric resultsmore » agree well with both the long- and short-wavelength limits; the region of crossover from short- to long-wavelength behavior is mapped out. Temperature differences due to surface perturbations are proportional to D-T layer thickness in one-dimensional systems but not in three-dimensional spherical shells. In spherical shells, surface perturbations of long wavelength give rise to temperature perturbations that are approximately proportional to the total shell thickness, while for short-wavelength perturbations, the temperature differences are inversely related to total shell thickness. In contrast to the one-dimensional result, we find that in three dimensions there is not a general relationship between shell thickness and surface temperature differences.« less

Evaluation of climatic changes in South-Asia

NASA Astrophysics Data System (ADS)

Kjellstrom, Erik; Rana, Arun; Grigory, Nikulin; Renate, Wilcke; Hansson, Ulf; Kolax, Michael

2016-04-01

Literature has sufficient evidences of climate change impact all over the world and its impact on various sectors. In light of new advancements made in climate modeling, availability of several climate downscaling approaches, the more robust bias correction methods with varying complexities and strengths, in the present study we performed a systematic evaluation of climate change impact over South-Asia region. We have used different Regional Climate Models (RCMs) (from CORDEX domain), (Global Climate Models GCMs) and gridded observations for the study area to evaluate the models in historical/control period (1980-2010) and changes in future period (2010-2099). Firstly, GCMs and RCMs are evaluated against the Gridded observational datasets in the area using precipitation and temperature as indicative variables. Observational dataset are also evaluated against the reliable set of observational dataset, as pointed in literature. Bias, Correlation, and changes (among other statistical measures) are calculated for the entire region and both the variables. Eventually, the region was sub-divided into various smaller domains based on homogenous precipitation zones to evaluate the average changes over time period. Spatial and temporal changes for the region are then finally calculated to evaluate the future changes in the region. Future changes are calculated for 2 Representative Concentration Pathways (RCPs), the middle emission (RCP4.5) and high emission (RCP8.5) and for both climatic variables, precipitation and temperature. Lastly, Evaluation of Extremes is performed based on precipitation and temperature based indices for whole region in future dataset. Results have indicated that the whole study region is under extreme stress in future climate scenarios for both climatic variables i.e. precipitation and temperature. Precipitation variability is dependent on the location in the area leading to droughts and floods in various regions in future. Temperature is hinting towards a constant increase throughout the region regardless of location.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Orbital transfer rocket engine technology program: Soft wear ring seal technology

NASA Technical Reports Server (NTRS)

Lariviere, Brian W.

1992-01-01

Liquid oxygen (LOX) compatibility tests, including autogenous ignition, promoted ignition, LOX impact tests, and friction and wear tests on different PV products were conducted for several polymer materials as verification for the implementation of soft wear ring seals in advanced rocket engine turbopumps. Thermoplastics, polyimide based materials, and polyimide-imide base materials were compared for oxygen compatibility, specific wear coefficient, wear debris production, and heat dissipation mechanisms. A thermal model was generated that simulated the frictional heating input and calculated the surface temperature and temperature distribution within the seal. The predictions were compared against measured values. Heat loads in the model were varied to better match the test data and determine the difference between the measured and the calculated coefficients of friction.

Temperature dependence of strain energy and thermodynamic properties of V2 O5 -based single-walled nanotubes: Zone-folding approach.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2016-06-15

A zone-folding approach is applied to estimate the thermodynamic properties of V2 O5 -based nanotubes. The results obtained are compared with those from the direct calculations. It is shown that the zone-folding approximation allows an accurate estimation of nanotube thermodynamic properties and gives a gain in computation time compared to their direct calculations. Both approaches show that temperature effects do not change the relative stability of V2 O5 free layers and nanotubes derived from the α- and γ-phase. The internal energy thermal contributions into the strain energy of nanotubes are small and can be ignored. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Research on flow stress model and dynamic recrystallization model of X12CrMoWVNbN10-1-1 steel

NASA Astrophysics Data System (ADS)

Sui, Da-shan; Wang, Wei; Fu, Bo; Cui, Zhen-shan

2013-05-01

Plastic deformation behavior of X12CrMoWVNbN10-1-1 ferrite heat-resistant steel was studied systematically at high temperature. The stress-strain curves were measured at the temperature of 950°C-1250°C and strain rate of 0.0005s-1-0.1s-1 by Gleeble thermo-mechanical simulator. The flow stress model and dynamic recrystallization model were established based on Laasraoui two-stage model. The activation energy was calculated and the parameters were determined accordingly based on the experimental results and Sellars creep equation. The verification was performed to prove the models and it indicated the calculated results were identical to the experimental data.

A HIGH-LEVEL CALCULATION OF THE PROTON AFFINITY OF DIBORANE

EPA Science Inventory

The experimental proton affinity of diborane (B2H6) is based on an unstable species, B2H,+, 4 which has been observed only at low temperatures. The present work calculates the proton 5 affinity of diborane using the Gaussian-3 method and other high-level compound ab initio 6 met...

A general strategy for performing temperature-programming in high performance liquid chromatography--further improvements in the accuracy of retention time predictions of segmented temperature gradients.

PubMed

Wiese, Steffen; Teutenberg, Thorsten; Schmidt, Torsten C

2012-01-27

In the present work it is shown that the linear elution strength (LES) model which was adapted from temperature-programming gas chromatography (GC) can also be employed for systematic method development in high-temperature liquid chromatography (HT-HPLC). The ability to predict isothermal retention times based on temperature-gradient as well as isothermal input data was investigated. For a small temperature interval of ΔT=40°C, both approaches result in very similar predictions. Average relative errors of predicted retention times of 2.7% and 1.9% were observed for simulations based on isothermal and temperature-gradient measurements, respectively. Concurrently, it was investigated whether the accuracy of retention time predictions of segmented temperature gradients can be further improved by temperature dependent calculation of the parameter S(T) of the LES relationship. It was found that the accuracy of retention time predictions of multi-step temperature gradients can be improved to around 1.5%, if S(T) was also calculated temperature dependent. The adjusted experimental design making use of four temperature-gradient measurements was applied for systematic method development of selected food additives by high-temperature liquid chromatography. Method development was performed within a temperature interval from 40°C to 180°C using water as mobile phase. Two separation methods were established where selected food additives were baseline separated. In addition, a good agreement between simulation and experiment was observed, because an average relative error of predicted retention times of complex segmented temperature gradients less than 5% was observed. Finally, a schedule of recommendations to assist the practitioner during systematic method development in high-temperature liquid chromatography was established. Copyright © 2011 Elsevier B.V. All rights reserved.

Minimum detectable gas concentration performance evaluation method for gas leak infrared imaging detection systems.

PubMed

Zhang, Xu; Jin, Weiqi; Li, Jiakun; Wang, Xia; Li, Shuo

2017-04-01

Thermal imaging technology is an effective means of detecting hazardous gas leaks. Much attention has been paid to evaluation of the performance of gas leak infrared imaging detection systems due to several potential applications. The minimum resolvable temperature difference (MRTD) and the minimum detectable temperature difference (MDTD) are commonly used as the main indicators of thermal imaging system performance. This paper establishes a minimum detectable gas concentration (MDGC) performance evaluation model based on the definition and derivation of MDTD. We proposed the direct calculation and equivalent calculation method of MDGC based on the MDTD measurement system. We build an experimental MDGC measurement system, which indicates the MDGC model can describe the detection performance of a thermal imaging system to typical gases. The direct calculation, equivalent calculation, and direct measurement results are consistent. The MDGC and the minimum resolvable gas concentration (MRGC) model can effectively describe the performance of "detection" and "spatial detail resolution" of thermal imaging systems to gas leak, respectively, and constitute the main performance indicators of gas leak detection systems.

Improvement of fire-tube boilers calculation methods by the numerical modeling of combustion processes and heat transfer in the combustion chamber

NASA Astrophysics Data System (ADS)

Komarov, I. I.; Rostova, D. M.; Vegera, A. N.

2017-11-01

This paper presents the results of study on determination of degree and nature of influence of operating conditions of burner units and flare geometric parameters on the heat transfer in a combustion chamber of the fire-tube boilers. Change in values of the outlet gas temperature, the radiant and convective specific heat flow rate with appropriate modification of an expansion angle and a flare length was determined using Ansys CFX software package. Difference between values of total heat flow and bulk temperature of gases at the flue tube outlet calculated using the known methods for thermal calculation and defined during the mathematical simulation was determined. Shortcomings of used calculation methods based on the results of a study conducted were identified and areas for their improvement were outlined.

First principles statistical mechanics of alloys and magnetism

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Khan, Suffian N.; Li, Ying Wai

Modern high performance computing resources are enabling the exploration of the statistical physics of phase spaces with increasing size and higher fidelity of the Hamiltonian of the systems. For selected systems, this now allows the combination of Density Functional based first principles calculations with classical Monte Carlo methods for parameter free, predictive thermodynamics of materials. We combine our locally selfconsistent real space multiple scattering method for solving the Kohn-Sham equation with Wang-Landau Monte-Carlo calculations (WL-LSMS). In the past we have applied this method to the calculation of Curie temperatures in magnetic materials. Here we will present direct calculations of the chemical order - disorder transitions in alloys. We present our calculated transition temperature for the chemical ordering in CuZn and the temperature dependence of the short-range order parameter and specific heat. Finally we will present the extension of the WL-LSMS method to magnetic alloys, thus allowing the investigation of the interplay of magnetism, structure and chemical order in ferrous alloys. This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and it used Oak Ridge Leadership Computing Facility resources at Oak Ridge National Laboratory.

Electronic and magnetic structures of Fe3O4 ferrimagnetic investigated by first principle, mean field and series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.; El Moussaoui, H.

2015-03-01

Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe3O4. Polarized spin and spin-orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe-Fe in Fe3O4 are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, mFe in Fe3O4 is given up to seventh order series in (1/kBT). The Néel temperature TN is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.

Methods and Systems for Measurement and Estimation of Normalized Contrast in Infrared Thermography

NASA Technical Reports Server (NTRS)

Koshti, Ajay M. (Inventor)

2017-01-01

Methods and systems for converting an image contrast evolution of an object to a temperature contrast evolution and vice versa are disclosed, including methods for assessing an emissivity of the object; calculating an afterglow heat flux evolution; calculating a measurement region of interest temperature change; calculating a reference region of interest temperature change; calculating a reflection temperature change; calculating the image contrast evolution or the temperature contrast evolution; and converting the image contrast evolution to the temperature contrast evolution or vice versa, respectively.

Methods and Systems for Measurement and Estimation of Normalized Contrast in Infrared Thermography

NASA Technical Reports Server (NTRS)

Koshti, Ajay M. (Inventor)

2015-01-01

Methods and systems for converting an image contrast evolution of an object to a temperature contrast evolution and vice versa are disclosed, including methods for assessing an emissivity of the object; calculating an afterglow heat flux evolution; calculating a measurement region of interest temperature change; calculating a reference region of interest temperature change; calculating a reflection temperature change; calculating the image contrast evolution or the temperature contrast evolution; and converting the image contrast evolution to the temperature contrast evolution or vice versa, respectively.

Laboratory demonstration and field verification of a Wireless Cookstove Sensing System (WiCS) for determining cooking duration and fuel consumption

DOE PAGES

Graham, Eric A.; Patange, Omkar; Lukac, Martin; ...

2014-08-27

With improved cookstoves (ICs) increasingly distributed to households for a range of air pollution interventions and carbon-credit programs, it has become necessary to accurately monitor the duration of cooking and the amount of fuel consumed. In this study, laboratory trials were used to create temperature-based algorithms for quantifying cooking duration and estimating fuel consumption from stove temperatures. Field validation of the algorithms employed a Wireless Cookstove Sensing System (WiCS) that offers remote, low-cost temperature sensing and the wireless transmission of temperature data to a centralized database using local cellular networks. Field trials included 68 unscripted household cooking events. In themore » laboratory, temperature responses of the IC body and that of a removable temperature probe (J-bar) followed well-known physical models during cooking, indicating that location of the temperature sensor is not critical. In the laboratory, the classification correctly identified active cooking 97.2% of the time. In the field, the cooking duration was not statistically different from that recorded by trained volunteers; the average difference between calculated and observed cooking times was 0.03 ± 0.31 h (mean ± SD). In the laboratory, energy flux from the IC was calculated using temperatures measured by the J-bar and on the IC body and found to be proportional to the total energy in the consumed fuel, with an r 2 correlation value of 0.95. Here in the field, the average fuel consumption was calculated to be 0.97 ± 0.32 kg compared to that recorded by volunteers of 1.19 ± 0.37 kg with an average difference between calculated and observed fuel mass of 0.21 ± 0.37 kg per event. Finally, despite wide variation in observed cooking duration and fuel consumption per event, a relatively constant rate of fuel consumption of 0.48 kg h -1 was calculated for users of the same type of IC.« less

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

Graham, Eric A.; Patange, Omkar; Lukac, Martin

With improved cookstoves (ICs) increasingly distributed to households for a range of air pollution interventions and carbon-credit programs, it has become necessary to accurately monitor the duration of cooking and the amount of fuel consumed. In this study, laboratory trials were used to create temperature-based algorithms for quantifying cooking duration and estimating fuel consumption from stove temperatures. Field validation of the algorithms employed a Wireless Cookstove Sensing System (WiCS) that offers remote, low-cost temperature sensing and the wireless transmission of temperature data to a centralized database using local cellular networks. Field trials included 68 unscripted household cooking events. In themore » laboratory, temperature responses of the IC body and that of a removable temperature probe (J-bar) followed well-known physical models during cooking, indicating that location of the temperature sensor is not critical. In the laboratory, the classification correctly identified active cooking 97.2% of the time. In the field, the cooking duration was not statistically different from that recorded by trained volunteers; the average difference between calculated and observed cooking times was 0.03 ± 0.31 h (mean ± SD). In the laboratory, energy flux from the IC was calculated using temperatures measured by the J-bar and on the IC body and found to be proportional to the total energy in the consumed fuel, with an r 2 correlation value of 0.95. Here in the field, the average fuel consumption was calculated to be 0.97 ± 0.32 kg compared to that recorded by volunteers of 1.19 ± 0.37 kg with an average difference between calculated and observed fuel mass of 0.21 ± 0.37 kg per event. Finally, despite wide variation in observed cooking duration and fuel consumption per event, a relatively constant rate of fuel consumption of 0.48 kg h -1 was calculated for users of the same type of IC.« less

An objective algorithm for reconstructing the three-dimensional ocean temperature field based on Argo profiles and SST data

NASA Astrophysics Data System (ADS)

Zhou, Chaojie; Ding, Xiaohua; Zhang, Jie; Yang, Jungang; Ma, Qiang

2017-12-01

While global oceanic surface information with large-scale, real-time, high-resolution data is collected by satellite remote sensing instrumentation, three-dimensional (3D) observations are usually obtained from in situ measurements, but with minimal coverage and spatial resolution. To meet the needs of 3D ocean investigations, we have developed a new algorithm to reconstruct the 3D ocean temperature field based on the Array for Real-time Geostrophic Oceanography (Argo) profiles and sea surface temperature (SST) data. The Argo temperature profiles are first optimally fitted to generate a series of temperature functions of depth, with the vertical temperature structure represented continuously. By calculating the derivatives of the fitted functions, the calculation of the vertical temperature gradient of the Argo profiles at an arbitrary depth is accomplished. A gridded 3D temperature gradient field is then found by applying inverse distance weighting interpolation in the horizontal direction. Combined with the processed SST, the 3D temperature field reconstruction is realized below the surface using the gridded temperature gradient. Finally, to confirm the effectiveness of the algorithm, an experiment in the Pacific Ocean south of Japan is conducted, for which a 3D temperature field is generated. Compared with other similar gridded products, the reconstructed 3D temperature field derived by the proposed algorithm achieves satisfactory accuracy, with correlation coefficients of 0.99 obtained, including a higher spatial resolution (0.25° × 0.25°), resulting in the capture of smaller-scale characteristics. Finally, both the accuracy and the superiority of the algorithm are validated.

Analysis Method of Friction Torque and Weld Interface Temperature during Friction Process of Steel Friction Welding

NASA Astrophysics Data System (ADS)

Kimura, Masaaki; Inoue, Haruo; Kusaka, Masahiro; Kaizu, Koichi; Fuji, Akiyoshi

This paper describes an analysis method of the friction torque and weld interface temperature during the friction process for steel friction welding. The joining mechanism model of the friction welding for the wear and seizure stages was constructed from the actual joining phenomena that were obtained by the experiment. The non-steady two-dimensional heat transfer analysis for the friction process was carried out by calculation with FEM code ANSYS. The contact pressure, heat generation quantity, and friction torque during the wear stage were calculated using the coefficient of friction, which was considered as the constant value. The thermal stress was included in the contact pressure. On the other hand, those values during the seizure stage were calculated by introducing the coefficient of seizure, which depended on the seizure temperature. The relationship between the seizure temperature and the relative speed at the weld interface in the seizure stage was determined using the experimental results. In addition, the contact pressure and heat generation quantity, which depended on the relative speed of the weld interface, were solved by taking the friction pressure, the relative speed and the yield strength of the base material into the computational conditions. The calculated friction torque and weld interface temperatures of a low carbon steel joint were equal to the experimental results when friction pressures were 30 and 90 MPa, friction speed was 27.5 s-1, and weld interface diameter was 12 mm. The calculation results of the initial peak torque and the elapsed time for initial peak torque were also equal to the experimental results under the same conditions. Furthermore, the calculation results of the initial peak torque and the elapsed time for initial peak torque at various friction pressures were equal to the experimental results.

Reasonable Temperature Schedules for Cold or Hot Charging of Continuously Cast Steel Slabs

NASA Astrophysics Data System (ADS)

Li, Yang; Chen, Xin; Liu, Ke; Wang, Jing; Wen, Jin; Zhang, Jiaquan

2013-12-01

Some continuously cast steel slabs are sensitive to transverse fracture problems during transportation or handling away from their storage state, while some steel slabs are sensitive to surface transverse cracks during the following rolling process in a certain hot charging temperature range. It is revealed that the investigated steel slabs with high fracture tendency under room cooling condition always contain pearlite transformation delayed elements, which lead to the internal brittle bainitic structure formation, while some microalloyed steels exhibit high surface crack susceptibility to hot charging temperatures due to carbonitride precipitation. According to the calculated internal cooling rates and CCT diagrams, the slabs with high fracture tendency during cold charging should be slowly cooled after cutting to length from hot strand or charged to the reheating furnace directly above their bainite formation temperatures. Based on a thermodynamic calculation for carbonitride precipitation in austenite, the sensitive hot charging temperature range of related steels was revealed for the determination of reasonable temperature schedules.

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

NASA Astrophysics Data System (ADS)

Liu, Zhong-Li

2015-06-01

The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, PHASEGO can numerically derive many properties, such as the thermal expansion coefficients, the bulk moduli, the heat capacities, the thermal pressures, the Hugoniot pressure-volume-temperature relations, the Grüneisen parameters, and the Debye temperatures. In order to check its ability of phase transition analysis, I present here two examples: semiconductor GaN and metallic Fe. In the case of GaN, PHASEGO automatically determined and plotted the phase boundaries among the provided zinc blende (ZB), wurtzite (WZ) and rocksalt (RS) structures. In the case of Fe, the results indicate that at high temperature the electronic thermal excitation free energy corrections considerably alter the phase boundaries among the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

Measured Performance of a Low Temperature Air Source Heat Pump

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

Johnson, R. K.

2013-09-01

A 4-ton Low Temperature Heat Pump (LTHP) manufactured by Hallowell International was installed in a residence near New Haven, Connecticut and monitored over two winters of operation. After attending to some significant service issues, the heat pump operated as designed. This report should be considered a review of the dual compressor 'boosted heat pump' technology. The Low Temperature Heat Pumpsystem operates with four increasing levels of capacity (heat output) as the outdoor temperature drops. The system was shown to select capacity correctly, supplying the appropriate amount of heat to the house across the full range of outdoor temperatures. The system'smore » Coefficient of Performance (Seasonal COP, or SCOP) over two entire winters was calculated, based on measured data, to be 3.29over the first winter and 2.68 over the second winter. A second seasonal efficiency calculation by a different method yielded a SCOP of 2.78 for the first winter and 2.83 for the second winter. This second seasonal efficiency calculation was determined by comparing measured heat pump energy use to the in situ energy use with resistance heat alone. This method is the ratio of the slopes of thedaily energy use load lines.« less

Can a canopy temperature-based stress index enhance water use efficiency in irrigated wine grape under arid conditions?

USDA-ARS?s Scientific Manuscript database

Enhancement of irrigation water use efficiency and water productivity in arid wine grape production regions is hindered by a lack of automated, real-time methods for monitoring and interpreting vine water status. A normalized, water stress index calculated from real-time vine canopy temperature meas...

40 CFR 1065.345 - Vacuum-side leak verification.

Code of Federal Regulations, 2011 CFR

2011-07-01

... zero flow, or by detecting the dilution of a known concentration of span gas when it flows through the.... Measure and record the absolute pressure of the trapped gas and optionally the system absolute temperature... pressure and optionally temperature. (4) Calculate the leak flow rate based on an assumed value of zero for...

40 CFR 1065.345 - Vacuum-side leak verification.

Code of Federal Regulations, 2014 CFR

2014-07-01

... zero flow, or by detecting the dilution of a known concentration of span gas when it flows through the.... Measure and record the absolute pressure of the trapped gas and optionally the system absolute temperature... pressure and optionally temperature. (4) Calculate the leak flow rate based on an assumed value of zero for...

40 CFR 1065.345 - Vacuum-side leak verification.

Code of Federal Regulations, 2013 CFR

2013-07-01

... zero flow, or by detecting the dilution of a known concentration of span gas when it flows through the.... Measure and record the absolute pressure of the trapped gas and optionally the system absolute temperature... pressure and optionally temperature. (4) Calculate the leak flow rate based on an assumed value of zero for...

40 CFR 1065.345 - Vacuum-side leak verification.

Code of Federal Regulations, 2010 CFR

2010-07-01

... zero flow, or by detecting the dilution of a known concentration of span gas when it flows through the.... Measure and record the absolute pressure of the trapped gas and optionally the system absolute temperature... pressure and optionally temperature. (4) Calculate the leak flow rate based on an assumed value of zero for...

40 CFR 1065.345 - Vacuum-side leak verification.

Code of Federal Regulations, 2012 CFR

2012-07-01

... zero flow, or by detecting the dilution of a known concentration of span gas when it flows through the.... Measure and record the absolute pressure of the trapped gas and optionally the system absolute temperature... pressure and optionally temperature. (4) Calculate the leak flow rate based on an assumed value of zero for...

Calculation of Hugoniot properties for shocked nitromethane based on the improved Tsien's EOS

NASA Astrophysics Data System (ADS)

Zhao, Bo; Cui, Ji-Ping; Fan, Jing

2010-06-01

We have calculated the Hugoniot properties of shocked nitromethane based on the improved Tsien’s equation of state (EOS) that optimized by “exact” numerical molecular dynamic data at high temperatures and pressures. Comparison of the calculated results of the improved Tsien’s EOS with the existed experimental data and the direct simulations show that the behavior of the improved Tsien’s EOS is very good in many aspects. Because of its simple analytical form, the improved Tsien’s EOS can be prospectively used to study the condensed explosive detonation coupling with chemical reaction.

Application of the SHARP Toolkit to Sodium-Cooled Fast Reactor Challenge Problems

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

Shemon, E. R.; Yu, Y.; Kim, T. K.

The Simulation-based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit is under development by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of the U.S. Department of Energy, Office of Nuclear Energy. To better understand and exploit the benefits of advanced modeling simulations, the NEAMS Campaign initiated the “Sodium-Cooled Fast Reactor (SFR) Challenge Problems” task, which include the assessment of hot channel factors (HCFs) and the demonstration of zooming capability using the SHARP toolkit. If both challenge problems are resolved through advanced modeling and simulation using the SHARP toolkit, the economic competitiveness of a SFR can be significantly improved. The effortsmore » in the first year of this project focused on the development of computational models, meshes, and coupling procedures for multi-physics calculations using the neutronics (PROTEUS) and thermal-hydraulic (Nek5000) components of the SHARP toolkit, as well as demonstration of the HCF calculation capability for the 100 MWe Advanced Fast Reactor (AFR-100) design. Testing the feasibility of the SHARP zooming capability is planned in FY 2018. The HCFs developed for the earlier SFRs (FFTF, CRBR, and EBR-II) were reviewed, and a subset of these were identified as potential candidates for reduction or elimination through high-fidelity simulations. A one-way offline coupling method was used to evaluate the HCFs where the neutronics solver PROTEUS computes the power profile based on an assumed temperature, and the computational fluid dynamics solver Nek5000 evaluates the peak temperatures using the neutronics power profile. If the initial temperature profile used in the neutronics calculation is reasonably accurate, the one-way offline method is valid because the neutronics power profile has weak dependence on small temperature variation. In order to get more precise results, the proper temperature profile for initial neutronics calculations was obtained from the STAR-CCM+ calculations. The HCFs of the peak temperatures at cladding outer surface, cladding inner wall surface, and fuel centerline induced by cladding manufacturing tolerance and uncertainties on the cladding, coolant, and fuel properties were evaluated for the AFR-100. Some assessment on the effect of wire wrap configuration and size of the bundle shows that it is practical to use the 7-pin bare rod bundle to calculate the HCFs. The resulting HCFs obtained from the high-fidelity SHARP calculations are generally smaller than those developed for the earlier SFRs because the most uncertainties involved in the modeling and simulations were disappeared. For completeness, additional investigations are planned in FY 2018, which will use random sampling techniques.« less

The NATA code: Theory and analysis, volume 1. [user manuals (computer programming) - gas dynamics, wind tunnels

NASA Technical Reports Server (NTRS)

Bade, W. L.; Yos, J. M.

1975-01-01

A computer program for calculating quasi-one-dimensional gas flow in axisymmetric and two-dimensional nozzles and rectangular channels is presented. Flow is assumed to start from a state of thermochemical equilibrium at a high temperature in an upstream reservoir. The program provides solutions based on frozen chemistry, chemical equilibrium, and nonequilibrium flow with finite reaction rates. Electronic nonequilibrium effects can be included using a two-temperature model. An approximate laminar boundary layer calculation is given for the shear and heat flux on the nozzle wall. Boundary layer displacement effects on the inviscid flow are considered also. Chemical equilibrium and transport property calculations are provided by subroutines. The code contains precoded thermochemical, chemical kinetic, and transport cross section data for high-temperature air, CO2-N2-Ar mixtures, helium, and argon. It provides calculations of the stagnation conditions on axisymmetric or two-dimensional models, and of the conditions on the flat surface of a blunt wedge. The primary purpose of the code is to describe the flow conditions and test conditions in electric arc heated wind tunnels.

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe2ScM (M=P and As) semiconductors: A DFT-based first principles study

NASA Astrophysics Data System (ADS)

Ali, Md. Lokman; Rahaman, Md. Zahidur

2018-04-01

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio ν are calculated by using the Voigt-Reuss-Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

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

Yang, Xiao-Yong; Lu, Yong; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

2015-04-28

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand themore » behavior of helium in ZrC matrix.« less

The oxygen status algorithm: a computer program for calculating and displaying pH and blood gas data.

PubMed

Siggaard-Andersen, O; Siggaard-Andersen, M

1990-01-01

Input parameters for the program are the arterial pH, pCO2, and pO2 (measured by a blood gas analyzer), oxygen saturation, carboxy-, met-, and total hemoglobin (measured by a multi-wavelength spectrometer), supplemented by patient age, sex, temperature, inspired oxygen fraction, fraction of fetal hemoglobin, and ambient pressure. Output parameters are the inspired and alveolar oxygen partial pressures, pH,pCO2 and pO2 referring to the actual patient temperature, estimated shunt fraction, half-saturation tension, estimated 2,3-diphosphoglycerate concentration, oxygen content and oxygen capacity, extracellular base excess, and plasma bicarbonate concentration. Three parameters related to the blood oxygen availability are calculated: the oxygen extraction tension, concentration of extractable oxygen, and oxygen compensation factor. Calculations of the 'reverse' type may also be performed so that the effect of therapeutic measures on the oxygen status or the acid-base status can be predicted. The user may choose among several different units of measurement and two different conventions for symbols. The results are presented in a data display screen comprising all quantities together with age, sex, and temperature adjusted reference values. The program generates a 'laboratory diagnosis' of the oxygen status and the acid-base status and three graphs illustrating the oxygen status and the acid-base status of the patient: the oxygen graph, the acid-base chart and the blood gas map. A printed summary in one A4 page including a graphical display can be produced with an Epson or HP Laser compatible printer. The program is primarily intended for routine laboratories with a blood gas analyzer combined with a multi-wavelength spectrometer. Calculating the derived quantities may enhance the usefulness of the analyzers and improve patient care. The program may also be used as a teaching aid in acid-base and respiratory physiology. The program requires an IBM PC, XT, AT or similar compatible computer running under DOS version 2.11 or later. A VGA color monitor is preferred, but the program also supports EGA, CGA, and Hercules monitors. The program will be freely available at the cost of a discette and mailing expenses by courtesy of Radiometer Medical A/S, Emdrupvej 72, DK-2400 Copenhagen NV, Denmark (valid through 1991). A simplified algorithm for a programmable pocket calculator avoiding iterative calculations is given as an Appendix.

A physically-based Mie–Gruneisen equation of state to determine hot spot temperature distributions

DOE PAGES

Kittell, David Erik; Yarrington, Cole Davis

2016-07-14

Here, a physically-based form of the Mie–Grüneisen equation of state (EOS) is derived for calculating 1d planar shock temperatures, as well as hot spot temperature distributions from heterogeneous impact simulations. This form utilises a multi-term Einstein oscillator model for specific heat, and is completely algebraic in terms of temperature, volume, an integrating factor, and the cold curve energy. Moreover, any empirical relation for the reference pressure and energy may be substituted into the equations via the use of a generalised reference function. The complete EOS is then applied to calculations of the Hugoniot temperature and simulation of hydrodynamic pore collapsemore » using data for the secondary explosive, hexanitrostilbene (HNS). From these results, it is shown that the choice of EOS is even more significant for determining hot spot temperature distributions than planar shock states. The complete EOS is also compared to an alternative derivation assuming that specific heat is a function of temperature alone, i.e. cv(T). Temperature discrepancies on the order of 100–600 K were observed corresponding to the shock pressures required to initiate HNS (near 10 GPa). Overall, the results of this work will improve confidence in temperature predictions. By adopting this EOS, future work may be able to assign physical meaning to other thermally sensitive constitutive model parameters necessary to predict the shock initiation and detonation of heterogeneous explosives.« less

Modified wind chill temperatures determined by a whole body thermoregulation model and human-based facial convective coefficients.

PubMed

Shabat, Yael Ben; Shitzer, Avraham; Fiala, Dusan

2014-08-01

Wind chill equivalent temperatures (WCETs) were estimated by a modified Fiala's whole body thermoregulation model of a clothed person. Facial convective heat exchange coefficients applied in the computations concurrently with environmental radiation effects were taken from a recently derived human-based correlation. Apart from these, the analysis followed the methodology used in the derivation of the currently used wind chill charts. WCET values are summarized by the following equation:[Formula: see text]Results indicate consistently lower estimated facial skin temperatures and consequently higher WCETs than those listed in the literature and used by the North American weather services. Calculated dynamic facial skin temperatures were additionally applied in the estimation of probabilities for the occurrence of risks of frostbite. Predicted weather combinations for probabilities of "Practically no risk of frostbite for most people," for less than 5 % risk at wind speeds above 40 km h(-1), were shown to occur at air temperatures above -10 °C compared to the currently published air temperature of -15 °C. At air temperatures below -35 °C, the presently calculated weather combination of 40 km h(-1)/-35 °C, at which the transition for risks to incur a frostbite in less than 2 min, is less conservative than that published: 60 km h(-1)/-40 °C. The present results introduce a fundamentally improved scientific basis for estimating facial skin temperatures, wind chill temperatures and risk probabilities for frostbites over those currently practiced.

Modified wind chill temperatures determined by a whole body thermoregulation model and human-based facial convective coefficients

NASA Astrophysics Data System (ADS)

Shabat, Yael Ben; Shitzer, Avraham; Fiala, Dusan

2014-08-01

Wind chill equivalent temperatures (WCETs) were estimated by a modified Fiala's whole body thermoregulation model of a clothed person. Facial convective heat exchange coefficients applied in the computations concurrently with environmental radiation effects were taken from a recently derived human-based correlation. Apart from these, the analysis followed the methodology used in the derivation of the currently used wind chill charts. WCET values are summarized by the following equation: Results indicate consistently lower estimated facial skin temperatures and consequently higher WCETs than those listed in the literature and used by the North American weather services. Calculated dynamic facial skin temperatures were additionally applied in the estimation of probabilities for the occurrence of risks of frostbite. Predicted weather combinations for probabilities of "Practically no risk of frostbite for most people," for less than 5 % risk at wind speeds above 40 km h-1, were shown to occur at air temperatures above -10 °C compared to the currently published air temperature of -15 °C. At air temperatures below -35 °C, the presently calculated weather combination of 40 km h-1/-35 °C, at which the transition for risks to incur a frostbite in less than 2 min, is less conservative than that published: 60 km h-1/-40 °C. The present results introduce a fundamentally improved scientific basis for estimating facial skin temperatures, wind chill temperatures and risk probabilities for frostbites over those currently practiced.

Approach of the Molten Salt Chemistry for Aluminium Production: High Temperature NMR Measurements, Molecular Dynamics and DFT Calculations

NASA Astrophysics Data System (ADS)

Machado, Kelly; Zanghi, Didier; Sarou-Kanian, Vincent; Cadars, Sylvian; Burbano, Mario; Salanne, Mathieu; Bessada, Catherine

In aluminum production, the electrolyte is a molten fluorides mixture typically around 1000°C. In order to have a better understanding of the industrial process, it is necessary to have a model which will describe the molten salts on a wide range of compositions and temperatures, to accurately cover all the combinations that may be encountered in an operating electrolysis vessel. The aim of this study is to describe the speciation in the electrolyte in terms of anionic species in the bulk materials far from electrodes. To determine the speciation in situ at high temperature in the absence of an electrical field, we develop an original approach combining experimental methods such as Nuclear Magnetic Resonance spectroscopy (NMR) at high temperature with Molecular Dynamics (MD) simulation coupled with first principle calculations based on Density Functional Theory (DFT). This approach allows the calculation of NMR parameters and the comparison with the experimental ones. It will be provide an additional validation and constraint of the model used for MD. We test this approach on the model NaF-AlF3 system.

Simulations of dissociation constants in low pressure supercritical water

NASA Astrophysics Data System (ADS)

Halstead, S. J.; An, P.; Zhang, S.

2014-09-01

This article reports molecular dynamics simulations of the dissociation of hydrochloric acid and sodium hydroxide in water from ambient to supercritical temperatures at a fixed pressure of 250 atm. Corrosion of reaction vessels is known to be a serious problem of supercritical water, and acid/base dissociation can be a significant contributing factor to this. The SPC/e model was used in conjunction with solute models determined from density functional calculations and OPLSAA Lennard-Jones parameters. Radial distribution functions were calculated, and these show a significant increase in solute-solvent ordering upon forming the product ions at all temperatures. For both dissociations, rapidly decreasing entropy of reaction was found to be the controlling thermodynamic factor, and this is thought to arise due to the ions produced from dissociation maintaining a relatively high density and ordered solvation shell compared to the reactants. The change in entropy of reaction reaches a minimum at the critical temperature. The values of pKa and pKb were calculated and both increased with temperature, in qualitative agreement with other work, until a maximum value at 748 K, after which there was a slight decrease.

Invalidity of the Fermi liquid theory and magnetic phase transition in quasi-1D dopant-induced armchair-edged graphene nanoribbons

NASA Astrophysics Data System (ADS)

Hoi, Bui Dinh; Davoudiniya, Masoumeh; Yarmohammadi, Mohsen

2018-04-01

Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83 Å to 69.3 Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbons-based systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.

Using a CBL Unit, a Temperature Sensor, and a Graphing Calculator to Model the Kinetics of Consecutive First-Order Reactions as Safe In-Class Demonstrations

ERIC Educational Resources Information Center

Moore-Russo, Deborah A.; Cortes-Figueroa, Jose E.; Schuman, Michael J.

2006-01-01

The use of Calculator-Based Laboratory (CBL) technology, the graphing calculator, and the cooling and heating of water to model the behavior of consecutive first-order reactions is presented, where B is the reactant, I is the intermediate, and P is the product for an in-class demonstration. The activity demonstrates the spontaneous and consecutive…

Novel monorail infusion catheter for volumetric coronary blood flow measurement in humans: in vitro validation.

PubMed

van 't Veer, Marcel; Adjedj, Julien; Wijnbergen, Inge; Tóth, Gabor G; Rutten, Marcel C M; Barbato, Emanuele; van Nunen, Lokien X; Pijls, Nico H J; De Bruyne, Bernard

2016-08-20

The aim of this study is to validate a novel monorail infusion catheter for thermodilution-based quantitative coronary flow measurements. Based on the principles of thermodilution, volumetric coronary flow can be determined from the flow rate of a continuous saline infusion, the temperature of saline when it enters the coronary artery, and the temperature of the blood mixed with the saline in the distal part of the coronary artery. In an in vitro set-up of the systemic and coronary circulation at body temperature, coronary flow values were varied from 50-300 ml/min in steps of 50 ml/min. At each coronary flow value, thermodilution-based measurements were performed at infusion rates of 15, 20, and 30 ml/min. Temperatures and pressures were simultaneously measured with a pressure/temperature sensor-tipped guidewire. Agreement of the calculated flow and the measured flow as well as repeatability were assessed. A total of five catheters were tested, with a total of 180 measurements. A strong correlation (ρ=0.976, p<0.0001) and a difference of -6.5±15.5 ml/min were found between measured and calculated flow. The difference between two repeated measures was 0.2%±8.0%. This novel infusion catheter used in combination with a pressure/temperature sensor-tipped guidewire allows accurate and repeatable absolute coronary flow measurements. This opens a window to a better understanding of the coronary microcirculation.

Temperature issues with white laser diodes, calculation and approach for new packages

NASA Astrophysics Data System (ADS)

Lachmayer, Roland; Kloppenburg, Gerolf; Stephan, Serge

2015-01-01

Bright white light sources are of significant importance for automotive front lighting systems. Today's upper class systems mainly use HID or LED light sources. As a further step laser diode based systems offer a high luminance, efficiency and allow the realization of new dynamic and adaptive light functions and styling concepts. The use of white laser diode systems in automotive applications is still limited to laboratories and prototypes even though announcements of laser based front lighting systems have been made. But the environment conditions for vehicles and other industry sectors differ from laboratory conditions. Therefor a model of the system's thermal behavior is set up. The power loss of a laser diode is transported as thermal flux from the junction layer to the diode's case and on to the environment. Therefor its optical power is limited by the maximum junction temperature (for blue diodes typically 125 - 150 °C), the environment temperature and the diode's packaging with its thermal resistances. In a car's headlamp the environment temperature can reach up to 80 °C. While the difference between allowed case temperature and environment temperature is getting small or negative the relevant heat flux also becomes small or negative. In early stages of LED development similar challenges had to be solved. Adapting LED packages to the conditions in a vehicle environment lead to today's efficient and bright headlights. In this paper the need to transfer these results to laser diodes is shown by calculating the diodes lifetimes based on the presented model.

Fracture mechanism maps in unirradiated and irradiated metals and alloys

NASA Astrophysics Data System (ADS)

Li, Meimei; Zinkle, S. J.

2007-04-01

This paper presents a methodology for computing a fracture mechanism map in two-dimensional space of tensile stress and temperature using physically-based constitutive equations. Four principal fracture mechanisms were considered: cleavage fracture, low temperature ductile fracture, transgranular creep fracture, and intergranular creep fracture. The methodology was applied to calculate fracture mechanism maps for several selected reactor materials, CuCrZr, 316 type stainless steel, F82H ferritic-martensitic steel, V4Cr4Ti and Mo. The calculated fracture maps are in good agreement with empirical maps obtained from experimental observations. The fracture mechanism maps of unirradiated metals and alloys were modified to include radiation hardening effects on cleavage fracture and high temperature helium embrittlement. Future refinement of fracture mechanism maps is discussed.

Calculation of Optical Parameters of Liquid Crystals

NASA Astrophysics Data System (ADS)

Kumar, A.

2007-12-01

Validation of a modified four-parameter model describing temperature effect on liquid crystal refractive indices is being reported in the present article. This model is based upon the Vuks equation. Experimental data of ordinary and extraordinary refractive indices for two liquid crystal samples MLC-9200-000 and MLC-6608 are used to validate the above-mentioned theoretical model. Using these experimental data, birefringence, order parameter, normalized polarizabilities, and the temperature gradient of refractive indices are determined. Two methods: directly using birefringence measurements and using Haller's extrapolation procedure are adopted for the determination of order parameter. Both approches of order parameter calculation are compared. The temperature dependences of all these parameters are discussed. A close agreement between theory and experiment is obtained.

A frost formation model and its validation under various experimental conditions

NASA Technical Reports Server (NTRS)

Dietenberger, M. A.

1982-01-01

A numerical model that was used to calculate the frost properties for all regimes of frost growth is described. In the first regime of frost growth, the initial frost density and thickness was modeled from the theories of crystal growth. The 'frost point' temperature was modeled as a linear interpolation between the dew point temperature and the fog point temperature, based upon the nucleating capability of the particular condensing surfaces. For a second regime of frost growth, the diffusion model was adopted with the following enhancements: the generalized correlation of the water frost thermal conductivity was applied to practically all water frost layers being careful to ensure that the calculated heat and mass transfer coefficients agreed with experimental measurements of the same coefficients.

High Sensitive Temperature Sensor Using a Liquid-core Optical Fiber with Small Refractive Index Difference Between Core and Cladding Materials.

PubMed

Xu, Yonghao; Chen, Xianfeng; Zhu, Yu

2008-03-17

An intensive temperature sensor based on a liquid-core optical fiber has been demonstrated for the measuring the temperature of the environment. The core of fiber is filled with a mixture of toluene and chloroform in order to make the refractive index of the liquid-core and the cladding of the fiber close. The experiment shows that a temperature sensitivity of about 5 dB/K and a tunable temperature range (from 20 o C to 60 o C) can be achieved. Based on the dielectric-clad liquid core fiber model, a simulation was carried out and the calculated results were in good accord with the experimental measurement.

Effect of sintering temperature on physical, structural and optical properties of wollastonite based glass-ceramic derived from waste soda lime silica glasses

NASA Astrophysics Data System (ADS)

Almasri, Karima Amer; Sidek, Hj. Ab Aziz; Matori, Khamirul Amin; Zaid, Mohd Hafiz Mohd

The impact of different sintering temperatures on physical, optical and structural properties of wollastonite (CaSiO3) based glass-ceramics were investigated for its potential application as a building material. Wollastonite based glass-ceramics was provided by a conventional melt-quenching method and followed by a controlled sintering process. In this work, soda lime silica glass waste was utilized as a source of silicon. The chemical composition and physical properties of glass were characterized by using Energy Dispersive X-ray Fluorescence (EDXRF) and Archimedes principle. The Archimedes measurement results show that the density increased with the increasing of sintering temperature. The generation of CaSiO3, morphology, size and crystal phase with increasing the heat-treatment temperature were examined by field emission scanning electron microscopy (FESEM), Fourier transforms infrared reflection spectroscopy (FTIR), and X-ray diffraction (XRD). The average calculated crystal size gained from XRD was found to be in the range 60 nm. The FESEM results show a uniform distribution of particles and the morphology of the wollastonite crystal is in relict shapes. The appearance of CaO, SiO2, and Ca-O-Si bands disclosed from FTIR which showed the formation of CaSiO3 crystal phase. In addition to the calculation of the energy band gap which found to be increased with increasing sintering temperature.

Role of temperature-dependent O-p-Fe-d hybridization parameter in the metal-insulator transition of Fe3O4: a theoretical study

NASA Astrophysics Data System (ADS)

Fauzi, A. D.; Majidi, M. A.; Rusydi, A.

2017-04-01

We propose a simple tight-binding based model for Fe3O4 that captures the preference of ferrimagnetic over ferromagnetic spin configuration of the system. Our model is consistent with previous theoretical and experimental studies suggesting that the system is half metallic, in which spin polarized electrons hop only among the Fe B sites. To address the metal-insulator transition (MIT) we propose that the strong correlation among electrons, which may also be influenced by the electron-phonon interactions, manifest as the temperature-dependence of the O-p-Fe-d hybridization parameter, particularly Fe-d belonging to one of the Fe B sites (denoted as {t}{{FeB}-{{O}}}(2)). By proposing that this parameter increases as the temperature decreases, our density-of-states calculation successfully captures a gap opening at the Fermi level, transforming the system from half metal to insulator. Within this model along with the corresponding choice of parameters and a certain profile of the temperature dependence of {t}{{FeB}-{{O}}}(2), we calculate the resistivity of the system as a function of temperature. Our calculation result reveals the drastic uprising trend of the resistivity profile as the temperature decreases, with the MIT transition temperature located around 100 K, which is in agreement with experimental data.

The Influence of Microphysical Cloud Parameterization on Microwave Brightness Temperatures

NASA Technical Reports Server (NTRS)

Skofronick-Jackson, Gail M.; Gasiewski, Albin J.; Wang, James R.; Zukor, Dorothy J. (Technical Monitor)

2000-01-01

The microphysical parameterization of clouds and rain-cells plays a central role in atmospheric forward radiative transfer models used in calculating passive microwave brightness temperatures. The absorption and scattering properties of a hydrometeor-laden atmosphere are governed by particle phase, size distribution, aggregate density., shape, and dielectric constant. This study identifies the sensitivity of brightness temperatures with respect to the microphysical cloud parameterization. Cloud parameterizations for wideband (6-410 GHz observations of baseline brightness temperatures were studied for four evolutionary stages of an oceanic convective storm using a five-phase hydrometeor model in a planar-stratified scattering-based radiative transfer model. Five other microphysical cloud parameterizations were compared to the baseline calculations to evaluate brightness temperature sensitivity to gross changes in the hydrometeor size distributions and the ice-air-water ratios in the frozen or partly frozen phase. The comparison shows that, enlarging the rain drop size or adding water to the partly Frozen hydrometeor mix warms brightness temperatures by up to .55 K at 6 GHz. The cooling signature caused by ice scattering intensifies with increasing ice concentrations and at higher frequencies. An additional comparison to measured Convection and Moisture LA Experiment (CAMEX 3) brightness temperatures shows that in general all but, two parameterizations produce calculated T(sub B)'s that fall within the observed clear-air minima and maxima. The exceptions are for parameterizations that, enhance the scattering characteristics of frozen hydrometeors.

Optoacoustic temperature determination and automatic coagulation control in rabbits

NASA Astrophysics Data System (ADS)

Schlott, Kerstin; Koinzer, Stefan; Ptaszynski, Lars; Luft, Susanne; Baade, Alex; Bever, Marco; Roider, Johann; Birngruber, Reginald; Brinkmann, Ralf

2011-03-01

Retinal laser photocoagulation is an established treatment method for many retinal diseases like macula edema or diabetic retinopathy. The selection of the laser parameters is so far based on post treatment evaluation of the lesion size and strength. Due to local pigment variations in the fundus and individual transmission the same laser parameters often lead to an overtreatment. Optoacoustic allows a non invasive monitoring of the retinal temperature increase during retinal laser irradiation by measuring the temperature dependent pressure amplitudes, which are induced by short probe laser pulses. A 75 ns/ 523 nm Nd:YLF was used as a probe laser at a repetition rate of 1 kHz, and a cw / 532 nm treatment laser for heating. A contact lens was modified with a ring-shaped ultrasonic transducer to detect the pressure waves at the cornea. Temperatures were collected for irradiations leading to soft or invisible lesions. Based on this data the threshold for denaturation was found. By analyzing the initial temperature increase, the further temperature development during irradiation could be predicted. An algorithm was found to calculate the irradiation time, which is needed for a soft lesion formation, from the temperature curve. By this it was possible to provide a real-time dosimetry by automatically switching off the treatment laser after the calculated irradiation time. Automatically controlled coagulations appear softer and more uniformly.

Brillouin-scattering measurements of surface-acoustic-wave velocities in silicon at high temperatures

NASA Astrophysics Data System (ADS)

Stoddart, P. R.; Comins, J. D.; Every, A. G.

1995-06-01

Brillouin-scattering measurements of the angular dependence of surface-acoustic-wave velociites at high temperatures are reported. The measurements have been performed on the (001) surface of a silicon single crystal at temperatures up to 800 °C, allowing comparison of the results with calculated velocities based on existing data for the elastic constants and thermal expansion of silicon in this temperature range. The change in surface-acoustic-wave velocity with temperature is reproduced well, demonstrating the value of this technique for the characterization of the high-temperature elastic properties of opaque materials.

Resistive wall wakefields of short bunches at cryogenic temperatures

DOE PAGES

Stupakov, G.; Bane, K. L. F.; Emma, P.; ...

2015-03-19

In this study, we present calculations of the longitudinal wakefields at cryogenic temperatures for extremely short bunches, characteristic for modern x-ray free electron lasers. The calculations are based on the equations for the surface impedance in the regime of the anomalous skin effect in metals. This paper extends and complements an earlier analysis of B. Podobedov, Phys. Rev. ST Accel. Beams 12, 044401 (2009). into the region of very high frequencies associated with bunch lengths in the micron range. We study in detail the case of a rectangular bunch distribution for parameters of interest of LCLS-II with a superconducting undulator.

Comparison of different methods of estimating the mean radiant temperature in outdoor thermal comfort studies.

PubMed

Krüger, E L; Minella, F O; Matzarakis, A

2014-10-01

Correlations between outdoor thermal indices and the calculated or measured mean radiant temperature T(mrt) are in general of high importance because of the combined effect on human energy balance in outdoor spaces. The most accurate way to determine T(mrt) is by means of integral radiation measurements, i.e. measuring the short- and long-wave radiation from six directions using pyranometers and pyrgeometers, an expensive and not always an easily available procedure. Some studies use globe thermometers combined with air temperature and wind speed sensors. An alternative way to determine T(mrt) is based on output from the RayMan model from measured data of incoming global radiation and morphological features of the monitoring site in particular sky view factor (SVF) data. The purpose of this paper is to compare different methods to assess the mean radiant temperature T(mrt) in terms of differences to a reference condition (T(mrt) calculated from field measurements) and to resulting outdoor comfort levels expressed as PET and UTCI values. The T(mrt) obtained from field measurements is a combination of air temperature, wind speed and globe temperature data according to the forced ventilation formula of ISO 7726 for data collected in Glasgow, UK. Four different methods were used in the RayMan model for T(mrt) calculations: input data consisting exclusively of data measured at urban sites; urban data excluding solar radiation, estimated SVF data and solar radiation data measured at a rural site; urban data excluding solar radiation with SVF data for each site; urban data excluding solar radiation and including solar radiation at the rural site taking no account of SVF information. Results show that all methods overestimate T(mrt) when compared to ISO calculations. Correlations were found to be significant for the first method and lower for the other three. Results in terms of comfort (PET, UTCI) suggest that reasonable estimates could be made based on global radiation data measured at the urban site or as a surrogate of missing SR data or globe temperature data recorded at the urban area on global radiation data measured at a rural location.

Model of coordination melting of crystals and anisotropy of physical and chemical properties of the surface

NASA Astrophysics Data System (ADS)

Bokarev, Valery P.; Krasnikov, Gennady Ya

2018-02-01

Based on the evaluation of the properties of crystals, such as surface energy and its anisotropy, the surface melting temperature, the anisotropy of the work function of the electron, and the anisotropy of adsorption, were shown the advantages of the model of coordination melting (MCM) in calculating the surface properties of crystals. The model of coordination melting makes it possible to calculate with an acceptable accuracy the specific surface energy of the crystals, the anisotropy of the surface energy, the habit of the natural crystals, the temperature of surface melting of the crystal, the anisotropy of the electron work function and the anisotropy of the adhesive properties of single-crystal surfaces. The advantage of our model is the simplicity of evaluating the surface properties of the crystal based on the data given in the reference literature. In this case, there is no need for a complex mathematical tool, which is used in calculations using quantum chemistry or modeling by molecular dynamics.

An Annular Mechanical Temperature Compensation Structure for Gas-Sealed Capacitive Pressure Sensor

PubMed Central

Hao, Xiuchun; Jiang, Yonggang; Takao, Hidekuni; Maenaka, Kazusuke; Higuchi, Kohei

2012-01-01

A novel gas-sealed capacitive pressure sensor with a temperature compensation structure is reported. The pressure sensor is sealed by Au-Au diffusion bonding under a nitrogen ambient with a pressure of 100 kPa and integrated with a platinum resistor-based temperature sensor for human activity monitoring applications. The capacitance-pressure and capacitance-temperature characteristics of the gas-sealed capacitive pressure sensor without temperature compensation structure are calculated. It is found by simulation that a ring-shaped structure on the diaphragm of the pressure sensor can mechanically suppress the thermal expansion effect of the sealed gas in the cavity. Pressure sensors without/with temperature compensation structures are fabricated and measured. Through measured results, it is verified that the calculation model is accurate. Using the compensation structures with a 900 μm inner radius, the measured temperature coefficient is much reduced as compared to that of the pressure sensor without compensation. The sensitivities of the pressure sensor before and after compensation are almost the same in the pressure range from 80 kPa to 100 kPa. PMID:22969385

Electronic Structure, Mechanical and Dynamical Stability of Hexagonal Subcarbides M2C (M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt): Ab Initio Calculations

NASA Astrophysics Data System (ADS)

Suetin, D. V.; Shein, I. R.

2018-02-01

Ab initio calculations were used to study the properties of a series of hexagonal (Fe2N-like) subcarbides M2C, where M = Tc, Ru, Rh, Pd, Re, Os, Ir, and Pt, and to calculate their equilibrium structural parameters, electronic properties, phase stability, elastic constants, compression modulus, shear modulus, Young's modulus, compressibility, Pugh's indicator, Poisson ratio, elastic anisotropy indices, and also hardness, Debye temperature, sound velocity, and low-temperature heat capacity. It is found based on these results that all the subcarbides are mechanically stable; however, their formation energies E form are positive with respect to a mixture of d-metal and graphite. In addition, the calculation of the phonon spectra of these subcarbides shows the existence of negative modes, which indicates their dynamical instability. Thus, a successful synthesis of these subcarbides at normal conditions is highly improbable.

Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

PubMed

Qian, Wen; Zhang, Weibin; Zong, Hehou; Gao, Guofang; Zhou, Yang; Zhang, Chaoyang

2016-01-01

The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.

Correlation of electronic structure and magnetic moment in Ga1-xMnxN : First-principles, mean field and high temperature series expansions calculations

NASA Astrophysics Data System (ADS)

Masrour, R.; Hlil, E. K.

2016-08-01

Self-consistent ab initio calculations based on density-functional theory and using both full potential linearized augmented plane wave and Korring-Kohn-Rostoker-coherent potential approximation methods, are performed to investigate both electronic and magnetic properties of the Ga1-xMnxN system. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters such as the magnetic phase diagram and the critical exponent. The increasing of the dilution x in this system has allowed to verify a series of HTSEs predictions on the possibility of ferromagnetism in dilute magnetic insulators and to demonstrate that the interaction changes from antiferromagnetic to ferromagnetic passing through the spins glace phase.

[Research on the emission spectrum of NO molecule's γ-band system by corona discharge].

PubMed

Zhai, Xiao-dong; Ding, Yan-jun; Peng, Zhi-min; Luo, Rui

2012-05-01

The optical emission spectrum of the gamma-band system of NO molecule, A2 sigma+ --> X2 pi(r), has been analyzed and calculated based on the energy structure of NO molecule' doublet states. By employing the theory of diatomic molecular Spectra, some key parameters of equations for the radiative transition intensity were evaluated theoretically, including the potentials of the doublet states of NO molecule's upper and lower energy levels, the electronic transition moments calculated by using r-centroid approximation method, and the Einstein coefficient of different vibrational and rotational levels. The simulated spectrum of the gamma-band system was calculated as a function of different vibrational and rotational temperature. Compared to the theoretical spectroscopy, the measured results were achieved from corona discharge experiments of NO and N2. The vibrational and rotational temperatures were determined approximately by fitting the measured spectral intensities with the calculated ones.

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles.

PubMed

Fang, Teng; Zhao, Xinbing; Zhu, Tiejun

2018-05-19

Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type M NiSb ( M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type Fe R Sb ( R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed.

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

PubMed Central

Fang, Teng; Zhao, Xinbing

2018-01-01

Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type MNiSb (M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type FeRSb (R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed. PMID:29783759

Lattice model calculation of elastic and thermodynamic properties at high pressure and temperature. [for alkali halides in NaCl lattice

NASA Technical Reports Server (NTRS)

Demarest, H. H., Jr.

1972-01-01

The elastic constants and the entire frequency spectrum were calculated up to high pressure for the alkali halides in the NaCl lattice, based on an assumed functional form of the inter-atomic potential. The quasiharmonic approximation is used to calculate the vibrational contribution to the pressure and the elastic constants at arbitrary temperature. By explicitly accounting for the effect of thermal and zero point motion, the adjustable parameters in the potential are determined to a high degree of accuracy from the elastic constants and their pressure derivatives measured at zero pressure. The calculated Gruneisen parameter, the elastic constants and their pressure derivatives are in good agreement with experimental results up to about 600 K. The model predicts that for some alkali halides the Grunesen parameter may decrease monotonically with pressure, while for others it may increase with pressure, after an initial decrease.

Estimation of Thermal Sensation Based on Wrist Skin Temperatures.

PubMed

Sim, Soo Young; Koh, Myung Jun; Joo, Kwang Min; Noh, Seungwoo; Park, Sangyun; Kim, Youn Ho; Park, Kwang Suk

2016-03-23

Thermal comfort is an essential environmental factor related to quality of life and work effectiveness. We assessed the feasibility of wrist skin temperature monitoring for estimating subjective thermal sensation. We invented a wrist band that simultaneously monitors skin temperatures from the wrist (i.e., the radial artery and ulnar artery regions, and upper wrist) and the fingertip. Skin temperatures from eight healthy subjects were acquired while thermal sensation varied. To develop a thermal sensation estimation model, the mean skin temperature, temperature gradient, time differential of the temperatures, and average power of frequency band were calculated. A thermal sensation estimation model using temperatures of the fingertip and wrist showed the highest accuracy (mean root mean square error [RMSE]: 1.26 ± 0.31). An estimation model based on the three wrist skin temperatures showed a slightly better result to the model that used a single fingertip skin temperature (mean RMSE: 1.39 ± 0.18). When a personalized thermal sensation estimation model based on three wrist skin temperatures was used, the mean RMSE was 1.06 ± 0.29, and the correlation coefficient was 0.89. Thermal sensation estimation technology based on wrist skin temperatures, and combined with wearable devices may facilitate intelligent control of one's thermal environment.

Estimation of Thermal Sensation Based on Wrist Skin Temperatures

PubMed Central

Sim, Soo Young; Koh, Myung Jun; Joo, Kwang Min; Noh, Seungwoo; Park, Sangyun; Kim, Youn Ho; Park, Kwang Suk

2016-01-01

Thermal comfort is an essential environmental factor related to quality of life and work effectiveness. We assessed the feasibility of wrist skin temperature monitoring for estimating subjective thermal sensation. We invented a wrist band that simultaneously monitors skin temperatures from the wrist (i.e., the radial artery and ulnar artery regions, and upper wrist) and the fingertip. Skin temperatures from eight healthy subjects were acquired while thermal sensation varied. To develop a thermal sensation estimation model, the mean skin temperature, temperature gradient, time differential of the temperatures, and average power of frequency band were calculated. A thermal sensation estimation model using temperatures of the fingertip and wrist showed the highest accuracy (mean root mean square error [RMSE]: 1.26 ± 0.31). An estimation model based on the three wrist skin temperatures showed a slightly better result to the model that used a single fingertip skin temperature (mean RMSE: 1.39 ± 0.18). When a personalized thermal sensation estimation model based on three wrist skin temperatures was used, the mean RMSE was 1.06 ± 0.29, and the correlation coefficient was 0.89. Thermal sensation estimation technology based on wrist skin temperatures, and combined with wearable devices may facilitate intelligent control of one’s thermal environment. PMID:27023538

Shutterless non-uniformity correction for the long-term stability of an uncooled long-wave infrared camera

NASA Astrophysics Data System (ADS)

Liu, Chengwei; Sui, Xiubao; Gu, Guohua; Chen, Qian

2018-02-01

For the uncooled long-wave infrared (LWIR) camera, the infrared (IR) irradiation the focal plane array (FPA) receives is a crucial factor that affects the image quality. Ambient temperature fluctuation as well as system power consumption can result in changes of FPA temperature and radiation characteristics inside the IR camera; these will further degrade the imaging performance. In this paper, we present a novel shutterless non-uniformity correction method to compensate for non-uniformity derived from the variation of ambient temperature. Our method combines a calibration-based method and the properties of a scene-based method to obtain correction parameters at different ambient temperature conditions, so that the IR camera performance can be less influenced by ambient temperature fluctuation or system power consumption. The calibration process is carried out in a temperature chamber with slowly changing ambient temperature and a black body as uniform radiation source. Enough uniform images are captured and the gain coefficients are calculated during this period. Then in practical application, the offset parameters are calculated via the least squares method based on the gain coefficients, the captured uniform images and the actual scene. Thus we can get a corrected output through the gain coefficients and offset parameters. The performance of our proposed method is evaluated on realistic IR images and compared with two existing methods. The images we used in experiments are obtained by a 384× 288 pixels uncooled LWIR camera. Results show that our proposed method can adaptively update correction parameters as the actual target scene changes and is more stable to temperature fluctuation than the other two methods.

Carbon Allotrope Dependence on Temperature and Pressure During Thermal Decomposition of Silicon Carbide

DTIC Science & Technology

2014-03-27

temperature, to its electrical conductivity, while considering its dopant concentration ( or ) [2]. (1-2) As previously stated, temperature effects...electrons [2]. Equations (1-3) and (1-4) are used to calculate electron (or hole) mobility in Si based on total dopant concentration (N) at a given...nickel, or cobalt . The metal catalyst breaks down the carbon feedstock to produce CNTs. As shown in Figure 53 below, 83 gaseous carbon feedstock

Anharmonic, dimensionality and size effects in phonon transport

NASA Astrophysics Data System (ADS)

Thomas, Iorwerth O.; Srivastava, G. P.

2017-12-01

We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

Measurement and modeling of temperature distribution for Er:YAG laser root canal sterilization

NASA Astrophysics Data System (ADS)

Hibst, Raimund; Stock, Karl; Keller, Ulrich

1999-02-01

Based on the bactericidal effect of subablative irradiation the Er:YAG laser can be used for root canal sterilization in endodontics. For this, an optical fiber will be inserted into the root canal down to a depth of about 1 mm in front of the apex, and then removed while activating the laser. In order to avoid heat accumulation which could be harmful to the desmodont or periodont, repetition rate and fiber withdrawal velocity must be kept within certain limits. These limits were determined by calculations based on a 1-dim, cylindrical model and related temperature measurements on half cutted teeth. The calculations agree well to the control measurements and are used to derive a complete set of application parameters in dependence on the expected root thickness.

Flux-tube divergence, coronal heating, and the solar wind

NASA Technical Reports Server (NTRS)

Wang, Y.-M.

1993-01-01

Using model calculations based on a self-consistent treatment of the coronal energy balance, we show how the magnetic flux-tube divergence rate controls the coronal temperature and the properties of the solar wind. For a fixed input of mechanical and Alfven-wave energy at the coronal base, we find that as the divergence rate increases, the maximum coronal temperature decreases but the mass flux leaving the sun gradually increases. As a result, the asymptotic wind speed decreases with increasing expansion factor near the sun, in agreement with empirical studies. As noted earlier by Withbroe, the calculated mass flux at the sun is remarkably insensitive to parameter variations; when combined with magnetohydrodynamic considerations, this self-regulatory property of the model explains the observed constancy of the mass flux at earth.

Numerical Investigation of Physical Processes in High-Temperature MEMS-based Nozzle Flows

NASA Astrophysics Data System (ADS)

Alexeenko, A. A.; Levin, D. A.; Gimelshein, S. F.; Reed, B. D.

2003-05-01

Three-dimensional high-temperature flows in a MEMS-based micronozzle has been modeled using the DSMC method for Reynolds number at the throat from 30 to 440 and two different propellants. For these conditions, the gas flow and thrust performance are strongly influenced by surface effects, including friction and heat transfer losses. The calculated specific impulse is about 170 sec for Re=440 and about 120 sec for Re=43. In addition, the gas-surface interaction is the main mechanism for the change in vibrational energy of molecules in such flows. The calculated infrared spectra for the LAX112 propellant suggest that the infrared signal from such plumes can be detected and used to determine the influence of the cold wall boundary layer on the flow parameters at the nozzle exit.

Effects of solar radiation, terrestrial radiation and lunar interior heat flow on surface temperature at the nearside of the Moon: Based on numerical calculation and data analysis

NASA Astrophysics Data System (ADS)

Song, Yutian; Wang, Xueqiang; Bi, Shengshan; Wu, Jiangtao; Huang, Shaopeng

2017-09-01

Surface temperature at the nearside of the Moon (Ts,n) embraces an abundance of valuable information to be explored, and its measurement contributes to studying Earth's energy budget. On a basis of a one-dimensional unsteady heat-transfer model, this paper ran a quantitative calculation that how much the Ts,n varies with the changes of different heat sources, including solar radiation, terrestrial radiation, and lunar interior heat flow. The results reveal that solar radiation always has the most important influence on Ts,n not only during lunar daytime (by means of radiation balance) but also during lunar nighttime (by means of lunar regolith heat conduction). Besides, the effect of terrestrial radiation is also unavoidable, and measuring the variation of lunar nighttime low temperature is exactly helpful in observing Earth outgoing radiation. Accordingly, it is practical to establish a Moon-base observatory on the Moon. For verification, the Apollo 15 mission temperature data was used and analyzed as well. Moreover, other 9 typical lunar areas were selected and the simulation was run one after another in these areas after proper model amendation. It is shown that the polar regions on the Moon are the best areas for establishing Moon-base observatory.

Theoretical Investigation of Calculating Temperatures in the Combining Zone of Cu/Fe Composite Plate Jointed by Explosive Welding

NASA Astrophysics Data System (ADS)

Qu, Y. D.; Zhang, W. J.; Kong, X. Q.; Zhao, X.

2016-03-01

The heat-transfer behavior of the interface of Flyer plate (or Base Plate) has great influence on the microcosmic structures, stress distributions, and interface distortion of the welded interface of composite plates by explosive welding. In this paper, the temperature distributions in the combing zone are studied for the case of Cu/Fe composite plate jointed by explosive welding near the lower limit of explosive welding. The results show that Flyer plate (Cu plate) and Base Plate (Fe plate) firstly almost have the same melting rate in the explosive welding process. Then, the melting rate of Cu plate becomes higher than that of Fe plate. Finally, the melt thicknesses of Cu plate and Fe plate trend to be different constants, respectively. Meanwhile, the melting layer of Cu plate is thicker than that of Fe plate. The research could supply some theoretical foundations for calculating the temperature distribution and optimizing the explosive welding parameters of Cu/Fe composite plate to some extent.

Analysis and calculation by integral methods of laminar compressible boundary-layer with heat transfer and with and without pressure gradient

NASA Technical Reports Server (NTRS)

Morduchow, Morris

1955-01-01

A survey of integral methods in laminar-boundary-layer analysis is first given. A simple and sufficiently accurate method for practical purposes of calculating the properties (including stability) of the laminar compressible boundary layer in an axial pressure gradient with heat transfer at the wall is presented. For flow over a flat plate, the method is applicable for an arbitrarily prescribed distribution of temperature along the surface and for any given constant Prandtl number close to unity. For flow in a pressure gradient, the method is based on a Prandtl number of unity and a uniform wall temperature. A simple and accurate method of determining the separation point in a compressible flow with an adverse pressure gradient over a surface at a given uniform wall temperature is developed. The analysis is based on an extension of the Karman-Pohlhausen method to the momentum and the thermal energy equations in conjunction with fourth- and especially higher degree velocity and stagnation-enthalpy profiles.

Computation of infrared cooling rates in the water vapor bands

NASA Technical Reports Server (NTRS)

Chou, M. D.; Arking, A.

1978-01-01

A fast but accurate method for calculating the infrared radiative terms due to water vapor has been developed. It makes use of the far wing approximation to scale transmission along an inhomogeneous path to an equivalent homogeneous path. Rather than using standard conditions for scaling, the reference temperatures and pressures are chosen in this study to correspond to the regions where cooling is most significant. This greatly increased the accuracy of the new method. Compared to line by line calculations, the new method has errors up to 4% of the maximum cooling rate, while a commonly used method based upon the Goody band model (Rodgers and Walshaw, 1966) introduces errors up to 11%. The effect of temperature dependence of transmittance has also been evaluated; the cooling rate errors range up to 11% when the temperature dependence is ignored. In addition to being more accurate, the new method is much faster than those based upon the Goody band model.

Estimating surface temperature in forced convection nucleate boiling - A simplified method

NASA Technical Reports Server (NTRS)

Hendricks, R. C.; Papell, S. S.

1977-01-01

A simplified expression to estimate surface temperatures in forced convection boiling was developed using a liquid nitrogen data base. Using the principal of corresponding states and the Kutateladze relation for maximum pool boiling heat flux, the expression was normalized for use with other fluids. The expression was applied also to neon and water. For the neon data base, the agreement was acceptable with the exclusion of one set suspected to be in the transition boiling regime. For the water data base at reduced pressure greater than 0.05 the agreement is generally good. At lower reduced pressures, the water data scatter and the calculated temperature becomes a function of flow rate.

Combined two-dimensional velocity and temperature measurements of natural convection using a high-speed camera and temperature-sensitive particles

NASA Astrophysics Data System (ADS)

Someya, Satoshi; Li, Yanrong; Ishii, Keiko; Okamoto, Koji

2011-01-01

This paper proposes a combined method for two-dimensional temperature and velocity measurements in liquid and gas flows using temperature-sensitive particles (TSPs), a pulsed ultraviolet laser, and a high-speed camera. TSPs respond to temperature changes in the flow and can also serve as tracers for the velocity field. The luminescence from the TSPs was recorded at 15,000 frames per second as sequential images for a lifetime-based temperature analysis. These images were also used for the particle image velocimetry calculations. The temperature field was estimated using several images, based on the lifetime method. The decay curves for various temperature conditions fit well to exponential functions, and from these the decay constants at each temperature were obtained. The proposed technique was applied to measure the temperature and velocity fields in natural convection driven by a Marangoni force and buoyancy in a rectangular tank. The accuracy of the temperature measurement of the proposed technique was ±0.35-0.40°C.

[Comparison of red edge parameters of winter wheat canopy under late frost stress].

PubMed

Wu, Yong-feng; Hu, Xin; Lü, Guo-hua; Ren, De-chao; Jiang, Wei-guo; Song, Ji-qing

2014-08-01

In the present study, late frost experiments were implemented under a range of subfreezing temperatures (-1 - -9 degrees C) by using a field movable climate chamber (FMCC) and a cold climate chamber, respectively. Based on the spectra of winter wheat canopy measured at noon on the first day after the frost experiments, red edge parameters REP, Dr, SDr, Dr(min), Dr/Dr(min) and Dr/SDr were extracted using maximum first derivative spectrum method (FD), linear four-point interpolation method (FPI), polynomial fitting method (POLY), inverted Gaussian fitting method (IG) and linear extrapolation technique (LE), respectively. The capacity of the red edge parameters to detect late frost stress was explicated from the aspects of the early, sensitivity and stability through correlation analysis, linear regression modeling and fluctuation analysis. The result indicates that except for REP calculated from FPI and IG method in Experiment 1, REP from the other methods was correlated with frost temperatures (P < 0.05). Thereinto, significant levels (P) of POLY and LE methods all reached 0.01. Except for POLY method in Experiment 2, Dr/SDr from the other methods were all significantly correlated with frost temperatures (P < 0.01). REP showed a trend to shift to short-wave band with decreasing temperatures. The lower the temperature, the more obvious the trend is. Of all the REP, REP calculated by LE method had the highest correlation with frost temperatures which indicated that LE method is the best for REP extraction. In Experiment 1 and 2, only Dr(min) and Dr/Dr(min), calculated by FD method simultaneously achieved the requirements for the early (their correlations with frost temperatures showed a significant level P < 0.01), sensitivity (abso- lute value of the slope of fluctuation coefficient is greater than 2.0) and stability (their correlations with frost temperatures al- ways keep a consistent direction). Dr/SDr calculated from FD and IG methods always had a low sensitivity in Experiment 2. In Experiment 1, the sensitivity of Dr/SDr from FD was moderate and IG was high. REP calculated from LE method had a lowest sensitivity in the two experiments. Totally, Dr(min) and Dr/Dr(min) calculated by FD method have the strongest detection capacity for frost temperature, which will be helpful to conducting the research on early diagnosis of late frost injury to winter wheat.

Temperatures and Melt Water Contents at the Onset of Phenocryst Growth in Quaternary Nepheline-Normative Basalts Erupted along the Tepic-Zacoalco Rift in Western Mexico

NASA Astrophysics Data System (ADS)

Mesa, J.; Lange, R. A.; Pu, X.

2017-12-01

Nepheline-normative, high-Mg basalts erupted from the western Mexican arc, along the Tepic-Zacoalco rift (TZR), have a trace-element signature consistent with an asthenosphere source, whereas calc-alkaline basalts erupted from the central Mexican arc in the Michoacan-Guanajuato volcanic field (MGVF) have a trace-element signature consistent with a mantle source strongly affected by subduction fluids. In this study, olivine-melt thermometry and plagioclase-liquid hygrometry are used to constrain the temperature and melt water content of the alkaline TZR basalts. The presence of diffusion-limited growth textures in olivine and plagioclase phenocrysts provide preliminary evidence of rapid growth during ascent. For each basalt sample, a histogram of all analyzed olivines in each sample allows the most Fo-rich composition to be identified, which matches the calculated composition at the liquidus via MELTS (Ghiorso & Sack, 1995; Asimow & Ghiorso, 1998) at fO2 values of QFM +2. Therefore a newly developed olivine-melt thermometer, based on DNiol/liq (Pu et al., 2017) was used to calculate temperature at the onset of olivine crystallization during ascent. Temperatures range from 1076-1247°C, whereas those calculated using an olivine-melt thermometer based on DMgol/liq range from 1141-1236 °C. Olivine-melt thermometers based on DMgol/liq are sensitive to melt H2O content, therefore ΔT = TMg - TNi (≤ 82 degrees) may be used as a qualitative indicator of melt H2O (≤ 2.6 wt% H2O; Pu et al., 2017). When temperatures from the Ni-thermometer are applied to the most calcic plagioclase in each sample (Waters & Lange, 2015), calculated melt H2O contents range from 1.3-1.9 (± 0.4) wt%. These values are significantly lower than those obtained from high-Mg calc-alkaline basalts from the MGVF using similar methods (1.9-5.0 wt%; Pu et al., 2017), consistent with a reduced involvement of slab-derived fluids in the origin of the alkaline TZR basalts from western Mexico.

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

Pettersen, Claire; Bennartz, Ralf; Kulie, Mark S.

Multi-instrument, ground-based measurements provide unique and comprehensive data sets of the atmosphere for a specific location over long periods of time and resulting data compliment past and existing global satellite observations. Our paper explores the effect of ice hydrometeors on ground-based, high-frequency passive microwave measurements and attempts to isolate an ice signature for summer seasons at Summit, Greenland, from 2010 to 2013. Furthermore, data from a combination of passive microwave, cloud radar, radiosonde, and ceilometer were examined to isolate the ice signature at microwave wavelengths. By limiting the study to a cloud liquid water path of 40 g m -2more » or less, the cloud radar can identify cases where the precipitation was dominated by ice. These cases were examined using liquid water and gas microwave absorption models, and brightness temperatures were calculated for the high-frequency microwave channels: 90, 150, and 225GHz. By comparing the measured brightness temperatures from the microwave radiometers and the calculated brightness temperature using only gas and liquid contributions, any residual brightness temperature difference is due to emission and scattering of microwave radiation from the ice hydrometeors in the column. The ice signature in the 90, 150, and 225 GHz channels for the Summit Station summer months was isolated. Then, this measured ice signature was compared to an equivalent brightness temperature difference calculated with a radiative transfer model including microwave single-scattering properties for several ice habits. Furthermore, initial model results compare well against the 4 years of summer season isolated ice signature in the high-frequency microwave channels.« less

Tables and charts of equilibrium thermodynamic properties of ammonia for temperatures from 500 to 50,000 K.

NASA Technical Reports Server (NTRS)

Simmonds, A. L.; Miller, C. G., III; Nealy, J. E.

1976-01-01

Equilibrium thermodynamic properties for pure ammonia were generated for a range of temperature from 500 to 50,000 K and pressure from 0.01 to 40 MN/sq m and are presented in tabulated and graphical form. Properties include pressure, temperature, density, enthalpy, speed of sound, entropy, molecular-weight ratio, specific heat at constant pressure, specific heat at constant volume, isentropic exponent, and species mole fractions. These properties were calculated by the method which is based on minimization of the Gibbs free energy. The data presented herein are for an 18-species ammonia model. Heats of formation and spectroscopic constants used as input data are presented. Comparison of several thermodynamic properties calculated with the present program and a second computer code is performed for a range of pressure and for temperatures up to 30,000 K.

Advection of Potential Temperature in the Atmosphere of Irradiated Exoplanets: A Robust Mechanism to Explain Radius Inflation

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

Tremblin, P.; Chabrier, G.; Mayne, N. J.

The anomalously large radii of strongly irradiated exoplanets have remained a major puzzle in astronomy. Based on a two-dimensional steady-state atmospheric circulation model, the validity of which is assessed by comparison to three-dimensional calculations, we reveal a new mechanism, namely the advection of the potential temperature due to mass and longitudinal momentum conservation, a process occurring in the Earth’s atmosphere or oceans. In the deep atmosphere, the vanishing heating flux forces the atmospheric structure to converge to a hotter adiabat than the one obtained with 1D calculations, implying a larger radius for the planet. Not only do the calculations reproducemore » the observed radius of HD 209458b, but also reproduce the observed correlation between radius inflation and irradiation for transiting planets. Vertical advection of potential temperature induced by non-uniform atmospheric heating thus provides a robust mechanism to explain the inflated radii of irradiated hot Jupiters.« less

Theoretical study of cathode surfaces and high-temperature superconductors

NASA Technical Reports Server (NTRS)

Mueller, Wolfgang

1995-01-01

Calculations are presented for the work functions of BaO on W, Os, Pt, and alloys of Re-W, Os-W, and Ir-W that are in excellent agreement with experiment. The observed emission enhancement for alloy relative to tungsten dispenser cathodes is attributed to properties of the substrate crystal structure and explained by the smaller depolarization of the surface dipole on hexagonal as compared to cubic substrates. For Ba and BaO on W(100), the geometry of the adsorbates has been determined by a comparison of inverse photoemission spectra with calculated densities of unoccupied states based on the fully relativistic embedded cluster approach. Results are also discussed for models of scandate cathodes and the electronic structure of oxygen on W(100) at room and elevated temperatures. A detailed comparison is made for the surface electronic structure of the high-temperature superconductor YBa2Cu3O7 as obtained with non-, quasi-, and fully relativistic cluster calculations.

A method to achieve comparable thermal states of car brakes during braking on the road and on a high-speed roll-stand

NASA Astrophysics Data System (ADS)

Wolff, Andrzej

2010-01-01

The temperature of a brake friction surface influences significantly the braking effectiveness. The paper describes a heat transfer process in car brakes. Using a developed program of finite element method, the temperature distributions in brake rotors (disc and drum brake) of a light truck have been calculated. As a preliminary consistency criterion of the brake thermal state in road and roll-stand braking conditions, a balance of the energy cumulated in the brake rotor has been taken into account. As the most reliable consistency criterion an equality of average temperatures of the friction surface has been assumed. The presented method allows to achieve on a roll-stand the analogical thermal states of automotive brakes, which are observed during braking in road conditions. Basing on this method, it is possible to calculate the braking time and force for a high-speed roll-stand. In contrast to the previous papers of the author, new calculation results have been presented.

Fuel-conservation evaluation of US Army helicopters. Part 6. Performance calculator evaluation. Final report for period ending January 1981

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

Dominick, F.; Lockwood, R.A.

1986-07-01

The US Army Aviation Engineering Flight Activity conducted an evaluation of Flight Management Calculator for the UH-1H. The calculator was a Hewlett-Packard HP-41CV. The performance calculator was evaluated for flight planning and in-flight use during 14 mission flights simulating operational conditions. The calculator was much easier to use in-flight than the operator's manual data. The calculator program needs improvement in the areas of pre-flight planning and execution speed. The mission flights demonstrated a 19% fuel saving using optimum over normal flight profiles in warm temperatures (15/sup 0/C above standard). Savings would be greater at colder temperatures because of increasing compressibilitymore » effects. Acceptable accuracy for individual aircraft under operational conditions may require a regressive analog model in which individual aircraft data are used to update the program. The performance data base for the UH-1H was expanded with level flight and hover data to thrust coefficients and Mach numbers to the practical limits of aircraft operation.« less

Uncertainty Analysis in Humidity Measurements by the Psychrometer Method

PubMed Central

Chen, Jiunyuan; Chen, Chiachung

2017-01-01

The most common and cheap indirect technique to measure relative humidity is by using psychrometer based on a dry and a wet temperature sensor. In this study, the measurement uncertainty of relative humidity was evaluated by this indirect method with some empirical equations for calculating relative humidity. Among the six equations tested, the Penman equation had the best predictive ability for the dry bulb temperature range of 15–50 °C. At a fixed dry bulb temperature, an increase in the wet bulb depression increased the error. A new equation for the psychrometer constant was established by regression analysis. This equation can be computed by using a calculator. The average predictive error of relative humidity was <0.1% by this new equation. The measurement uncertainty of the relative humidity affected by the accuracy of dry and wet bulb temperature and the numeric values of measurement uncertainty were evaluated for various conditions. The uncertainty of wet bulb temperature was the main factor on the RH measurement uncertainty. PMID:28216599

Uncertainty Analysis in Humidity Measurements by the Psychrometer Method.

PubMed

Chen, Jiunyuan; Chen, Chiachung

2017-02-14

The most common and cheap indirect technique to measure relative humidity is by using psychrometer based on a dry and a wet temperature sensor. In this study, the measurement uncertainty of relative humidity was evaluated by this indirect method with some empirical equations for calculating relative humidity. Among the six equations tested, the Penman equation had the best predictive ability for the dry bulb temperature range of 15-50 °C. At a fixed dry bulb temperature, an increase in the wet bulb depression increased the error. A new equation for the psychrometer constant was established by regression analysis. This equation can be computed by using a calculator. The average predictive error of relative humidity was <0.1% by this new equation. The measurement uncertainty of the relative humidity affected by the accuracy of dry and wet bulb temperature and the numeric values of measurement uncertainty were evaluated for various conditions. The uncertainty of wet bulb temperature was the main factor on the RH measurement uncertainty.

Quantum Effects at a Proton Relaxation at Low Temperatures

NASA Astrophysics Data System (ADS)

Kalytka, V. A.; Korovkin, M. V.

2016-11-01

Quantum effects during migratory polarization in multi-well crystals (including multi-well silicates and crystalline hydrates) are investigated in a variable electric field at low temperatures by direct quantum-mechanical calculations. Based on analytical solution of the quantum Liouville kinetic equation in the linear approximation for the polarizing field, the non-stationary density matrix is calculated for an ensemble of non-interacting protons moving in the field of one-dimensional multi-well crystal potential relief of rectangular shape. An expression for the complex dielectric constant convenient for a comparison with experiment and calculation of relaxer parameters is derived using the nonequilibrium polarization density matrix. The density matrix apparatus can be used for analytical investigation of the quantum mechanism of spontaneous polarization of a ferroelectric material (KDP and DKDP).

Modeling of biomass to hydrogen via the supercritical water pyrolysis process

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

Divilio, R.J.

1998-08-01

A heat transfer model has been developed to predict the temperature profile inside the University of Hawaii`s Supercritical Water Reactor. A series of heat transfer tests were conducted on the University of Hawaii`s apparatus to calibrate the model. Results of the model simulations are shown for several of the heat transfer tests. Tests with corn starch and wood pastes indicated that there are substantial differences between the thermal properties of the paste compared to pure water, particularly near the pseudo critical temperature. The assumption of constant thermal diffusivity in the temperature range of 250 to 450 C gave a reasonablemore » prediction of the reactor temperatures when paste is being fed. A literature review is presented for pyrolysis of biomass in water at elevated temperatures up to the supercritical range. Based on this review, a global reaction mechanism is proposed. Equilibrium calculations were performed on the test results from the University of Hawaii`s Supercritical Water Reactor when corn starch and corn starch and wood pastes were being fed. The calculations indicate that the data from the reactor falls both below and above the equilibrium hydrogen concentrations depending on test conditions. The data also indicates that faster heating rates may be beneficial to the hydrogen yield. Equilibrium calculations were also performed to examine the impact of wood concentration on the gas mixtures produced. This calculation showed that increasing wood concentrations favors the formation of methane at the expense of hydrogen.« less

Effect of genome sequence on the force-induced unzipping of a DNA molecule.

PubMed

Singh, N; Singh, Y

2006-02-01

We considered a dsDNA polymer in which distribution of bases are random at the base pair level but ordered at a length of 18 base pairs and calculated its force elongation behaviour in the constant extension ensemble. The unzipping force F(y) vs. extension y is found to have a series of maxima and minima. By changing base pairs at selected places in the molecule we calculated the change in F(y) curve and found that the change in the value of force is of the order of few pN and the range of the effect depending on the temperature, can spread over several base pairs. We have also discussed briefly how to calculate in the constant force ensemble a pause or a jump in the extension-time curve from the knowledge of F(y).

Prediction of nanofluids properties: the density and the heat capacity

NASA Astrophysics Data System (ADS)

Zhelezny, V. P.; Motovoy, I. V.; Ustyuzhanin, E. E.

2017-11-01

The results given in this report show that the additives of Al2O3 nanoparticles lead to increase the density and decrease the heat capacity of isopropanol. Based on the experimental data the excess molar volume and the excess molar heat capacity were calculated. The report suggests new method for predicting the molar volume and molar heat capacity of nanofluids. It is established that the values of the excess thermodynamic functions are determined by the properties and the volume of the structurally oriented layers of the base fluid molecules near the surface of nanoparticles. The heat capacity of the structurally oriented layers of the base fluid is less than the heat capacity of the base fluid for given parameters due to the greater regulation of its structure. It is shown that information on the geometric dimensions of the structured layers of the base fluid near nanoparticles can be obtained from data on the nanofluids density and at ambient temperature - by the dynamic light scattering method. For calculations of the nanofluids heat capacity over a wide range of temperatures a new correlation based on the extended scaling is proposed.

Gas temperature and density measurements based on spectrally resolved Rayleigh-Brillouin scattering

NASA Technical Reports Server (NTRS)

Seasholtz, Richard G.; Lock, James A.

1992-01-01

The use of molecular Rayleigh scattering for measurements of gas density and temperature is evaluated. The technique used is based on the measurement of the spectrum of the scattered light, where both temperature and density are determined from the spectral shape. Planar imaging of Rayleigh scattering from air using a laser light sheet is evaluated for ambient conditions. The Cramer-Rao lower bounds for the shot-noise limited density and temperature measurement uncertainties are calculated for an ideal optical spectrum analyzer and for a planar mirror Fabry-Perot interferometer used in a static, imaging mode. With this technique, a single image of the Rayleigh scattered light can be analyzed to obtain density (or pressure) and temperature. Experimental results are presented for planar measurements taken in a heated air stream.

The component content of active particles in a plasma-chemical reactor based on volume barrier discharge

NASA Astrophysics Data System (ADS)

Soloshenko, I. A.; Tsiolko, V. V.; Pogulay, S. S.; Terent'yeva, A. G.; Bazhenov, V. Yu; Shchedrin, A. I.; Ryabtsev, A. V.; Kuzmichev, A. I.

2007-02-01

In this paper the results of theoretical and experimental studies of the component content of active particles formed in a plasma-chemical reactor composed of a multiple-cell generator of active particles, based on volume barrier discharge, and a working chamber are presented. For calculation of the content of uncharged plasma components an approach is proposed which is based on averaging of the power introduced over the entire volume. Advantages of such an approach lie in an absence of fitting parameters, such as the dimensions of microdischarges, their surface density and rate of breakdown. The calculation and the experiment were accomplished with the use of dry air (20% relative humidity) as the plasma generating medium. Concentrations of O3, HNO3, HNO2, N2 O5 and NO3 were measured experimentally in the discharge volume and working chamber for the residence time of particles on a discharge of 0.3 s and more and discharge specific power of 1.5 W cm-3. It has been determined that the best agreement between the calculation and the experiment occurs at calculated gas medium temperatures in the discharge plasma of about 400-425 K, which correspond to the experimentally measured rotational temperature of nitrogen. In most cases the calculated concentrations of O3, HNO3, HNO2, N2O5 and NO3 for the barrier discharge and the working chamber are in fairly good agreement with the respective measured values.

Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations.

PubMed

Dahlgren, Björn; Reif, Maria M; Hünenberger, Philippe H; Hansen, Niels

2012-10-09

The raw ionic solvation free energies calculated on the basis of atomistic (explicit-solvent) simulations are extremely sensitive to the boundary conditions and treatment of electrostatic interactions used during these simulations. However, as shown recently [Kastenholz, M. A.; Hünenberger, P. H. J. Chem. Phys.2006, 124, 224501 and Reif, M. M.; Hünenberger, P. H. J. Chem. Phys.2011, 134, 144104], the application of an appropriate correction scheme allows for a conversion of the methodology-dependent raw data into methodology-independent results. In this work, methodology-independent derivative thermodynamic hydration and aqueous partial molar properties are calculated for the Na(+) and Cl(-) ions at P° = 1 bar and T(-) = 298.15 K, based on the SPC water model and on ion-solvent Lennard-Jones interaction coefficients previously reoptimized against experimental hydration free energies. The hydration parameters considered are the hydration free energy and enthalpy. The aqueous partial molar parameters considered are the partial molar entropy, volume, heat capacity, volume-compressibility, and volume-expansivity. Two alternative calculation methods are employed to access these properties. Method I relies on the difference in average volume and energy between two aqueous systems involving the same number of water molecules, either in the absence or in the presence of the ion, along with variations of these differences corresponding to finite pressure or/and temperature changes. Method II relies on the calculation of the hydration free energy of the ion, along with variations of this free energy corresponding to finite pressure or/and temperature changes. Both methods are used considering two distinct variants in the application of the correction scheme. In variant A, the raw values from the simulations are corrected after the application of finite difference in pressure or/and temperature, based on correction terms specifically designed for derivative parameters at P° and T(-). In variant B, these raw values are corrected prior to differentiation, based on corresponding correction terms appropriate for the different simulation pressures P and temperatures T. The results corresponding to the different calculation schemes show that, except for the hydration free energy itself, accurate methodological independence and quantitative agreement with even the most reliable experimental parameters (ion-pair properties) are not yet reached. Nevertheless, approximate internal consistency and qualitative agreement with experimental results can be achieved, but only when an appropriate correction scheme is applied, along with a careful consideration of standard-state issues. In this sense, the main merit of the present study is to set a clear framework for these types of calculations and to point toward directions for future improvements, with the ultimate goal of reaching a consistent and quantitative description of single-ion hydration thermodynamics in molecular dynamics simulations.

Greenhouse models of the atmosphere of Titan.

NASA Technical Reports Server (NTRS)

Pollack, J. B.

1973-01-01

The greenhouse effect is calculated for a series of Titanian atmosphere models with different proportions of methane, hydrogen, helium, and ammonia. A computer program is used in temperature-structure calculations based on radiative-convective thermal transfer considerations. A brightness temperature spectrum is derived for Titan and is compared with available observational data. It is concluded that the greenhouse effect on Titan is generated by pressure-induced transitions of methane and hydrogen. The helium-to-hydrogen ratio is found to have a maximum of about 1.5. The surface pressure is estimated to be at least 0.4 atm, with a daytime temperature of about 155 K at the surface. The presence of methane clouds in the upper troposphere is indicated. The clouds have a significant optical depth in the visible, but not in the thermal, infrared.

Temperature dependences of the retention indices of mono- and polyethylene glycol acetals and ethers on stationary phase DB-1 and enthalpies of their sorption from the gas phase

NASA Astrophysics Data System (ADS)

Zhabina, A. A.; Krasnykh, E. L.

2017-12-01

Gas chromatography is used to study the sorption characteristics and retention of a series of mono-, di-, and triethylene glycol ethers on nonpolar phase DB-1 in the temperature range of 70-180°C. Temperature dependences of the retention indices of the compounds are obtained and their linear character in the investigated range of temperatures is demonstrated. The enthalpies of sorption of the investigated compounds are calculated and analyzed, based on the temperature dependences of the retention factors.

Temperature distribution of laser crystal in end-pumped DPSSL

NASA Astrophysics Data System (ADS)

Zheng, Yibo; Jia, Liping; Zhang, Lei; Wen, Jihua; Kang, Junjian

2009-11-01

The temperature distribution in different cooling system was studied. A thermal distribution model of laser crystal was established. Based on the calculation, the temperature distribution and deformation of ND:YVO4 crystal in different cooling system were obtained. When the pumping power is 2 W and the radius of pumping beams is 320μm, the temperature distribution and end face distortion of the laser crystal are lowest by using side directly hydrocooling method. The study shows that, the side directly hydrocooling method is a more efficient method to control the crystal temperature distribution and reduce the thermal effect.

Experimental Investigation of Electrical Conductivity and Permittivity of SC-TiO 2 -EG Nanofluids.

PubMed

Fal, Jacek; Barylyak, Adriana; Besaha, Khrystyna; Bobitski, Yaroslav V; Cholewa, Marian; Zawlik, Izabela; Szmuc, Kamil; Cebulski, Józef; Żyła, Gaweł

2016-12-01

The paper presents experimental studies of dielectric properties of nanofluids based on ethylene glycol and SC-TiO2 nanoparticles with average size of 15-40 nm with various mass concentrations. The dielectric permittivity both real part and imaginary part as a function of temperature and frequency were measured. Also, dependence ac conductivity on frequency, temperature, and mass concentration were investigated. Based on the curves of ac conductivity, dc conductivity was calculated, and 400 % enhancement in dc conductivity was exposed.

Experimental Investigation of Electrical Conductivity and Permittivity of SC-TiO 2 -EG Nanofluids

NASA Astrophysics Data System (ADS)

Fal, Jacek; Barylyak, Adriana; Besaha, Khrystyna; Bobitski, Yaroslav V.; Cholewa, Marian; Zawlik, Izabela; Szmuc, Kamil; Cebulski, Józef; żyła, Gaweł

2016-08-01

The paper presents experimental studies of dielectric properties of nanofluids based on ethylene glycol and SC-TiO2 nanoparticles with average size of 15-40 nm with various mass concentrations. The dielectric permittivity both real part and imaginary part as a function of temperature and frequency were measured. Also, dependence ac conductivity on frequency, temperature, and mass concentration were investigated. Based on the curves of ac conductivity, dc conductivity was calculated, and 400 % enhancement in dc conductivity was exposed.

Blackbody for metrological control of ear thermometers

NASA Astrophysics Data System (ADS)

Cárdenas-García, D.; Méndez-Lango, E.

2013-09-01

Body temperature is an important parameter in medical practice, and most of health diagnoses are made based upon measured temperature values. Non-contact measurements are attractive to both patients and physicians, and ear thermometers (ET) are part of the set of infrared thermometers for medical applications. ETs sense the tympanic membrane temperature which best represents body temperature. They take advantage of the natural high effective emissivity cavity that is formed as radiation source. To calibrate or to check the performance of ETs, we designed a high-emissivity spherical cavity as a blackbody source which can be placed in a dry block oven. Although the blackbody cavity can have any shape, we decided to build it spherical because its effective emissivity can be easily calculated in a closed form. The cavity is made of Aluminum to take advantage of its high thermal conductivity while its inner side is covered with a black paint to increase the cavity effective emissivity. Based on paint emissivity measurements and the geometrical shape, we calculated that the cavity has an effective emissivity higher than 0.999. Blackbody temperature is measured with a calibrated contact thermometer placed inside the bottom wall of the cavity. We present the design of the cavity, the experimental setup, and results of three commercial ETs compared with this cavity.

PhybalSIT — Fatigue Assessment and Life Time Calculation of the Ductile Cast Iron EN-GJS-600 at Ambient and Elevated Temperatures

NASA Astrophysics Data System (ADS)

Jost, Benjamin; Klein, Marcus; Eifler, Dietmar

This paper focuses on the ductile cast iron EN-GJS-600 which is often used for components of combustion engines. Under service conditions, those components are mechanically loaded at different temperatures. Therefore, this investigation targets at the fatigue behavior of EN-GJS-600 at ambient and elevated temperatures. Light and scanning electron microscopic investigations were done to characterize the sphericity of the graphite as well as the ferrite, pearlite and graphite fraction. At elevated temperatures, the consideration of dynamic strain ageing effects is of major importance. In total strain increase, temperature increase and constant total strain amplitude tests, the plastic strain amplitude, the stress amplitude, the change in temperature and the change in electrical resistance were measured. The measured values depend on plastic deformation processes in the bulk of the specimens and at the interfaces between matrix and graphite. The fatigue behavior of EN-GJS-600 is dominated by cyclic hardening processes. The physically based fatigue life calculation "PHYBALSIT" (SIT = strain increase test) was developed for total strain controlled fatigue tests. Only one temperature increase test is necessary to determine the temperature interval of pronounced dynamic strain ageing effects.

Modeling the Secondary Drying Stage of Freeze Drying: Development and Validation of an Excel-Based Model.

PubMed

Sahni, Ekneet K; Pikal, Michael J

2017-03-01

Although several mathematical models of primary drying have been developed over the years, with significant impact on the efficiency of process design, models of secondary drying have been confined to highly complex models. The simple-to-use Excel-based model developed here is, in essence, a series of steady state calculations of heat and mass transfer in the 2 halves of the dry layer where drying time is divided into a large number of time steps, where in each time step steady state conditions prevail. Water desorption isotherm and mass transfer coefficient data are required. We use the Excel "Solver" to estimate the parameters that define the mass transfer coefficient by minimizing the deviations in water content between calculation and a calibration drying experiment. This tool allows the user to input the parameters specific to the product, process, container, and equipment. Temporal variations in average moisture contents and product temperatures are outputs and are compared with experiment. We observe good agreement between experiments and calculations, generally well within experimental error, for sucrose at various concentrations, temperatures, and ice nucleation temperatures. We conclude that this model can serve as an important process development tool for process design and manufacturing problem-solving. Copyright © 2017 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

A small porous-plug burner for studies of combustion chemistry and soot formation

NASA Astrophysics Data System (ADS)

Campbell, M. F.; Schrader, P. E.; Catalano, A. L.; Johansson, K. O.; Bohlin, G. A.; Richards-Henderson, N. K.; Kliewer, C. J.; Michelsen, H. A.

2017-12-01

We have developed and built a small porous-plug burner based on the original McKenna burner design. The new burner generates a laminar premixed flat flame for use in studies of combustion chemistry and soot formation. The size is particularly relevant for space-constrained, synchrotron-based X-ray diagnostics. In this paper, we present details of the design, construction, operation, and supporting infrastructure for this burner, including engineering attributes that enable its small size. We also present data for charactering the flames produced by this burner. These data include temperature profiles for three premixed sooting ethylene/air flames (equivalence ratios of 1.5, 1.8, and 2.1); temperatures were recorded using direct one-dimensional coherent Raman imaging. We include calculated temperature profiles, and, for one of these ethylene/air flames, we show the carbon and hydrogen content of heavy hydrocarbon species measured using an aerosol mass spectrometer coupled with vacuum ultraviolet photoionization (VUV-AMS) and soot-volume-fraction measurements obtained using laser-induced incandescence. In addition, we provide calculated mole-fraction profiles of selected gas-phase species and characteristic profiles for seven mass peaks from AMS measurements. Using these experimental and calculated results, we discuss the differences between standard McKenna burners and the new miniature porous-plug burner introduced here.

A small porous-plug burner for studies of combustion chemistry and soot formation.

PubMed

Campbell, M F; Schrader, P E; Catalano, A L; Johansson, K O; Bohlin, G A; Richards-Henderson, N K; Kliewer, C J; Michelsen, H A

2017-12-01

We have developed and built a small porous-plug burner based on the original McKenna burner design. The new burner generates a laminar premixed flat flame for use in studies of combustion chemistry and soot formation. The size is particularly relevant for space-constrained, synchrotron-based X-ray diagnostics. In this paper, we present details of the design, construction, operation, and supporting infrastructure for this burner, including engineering attributes that enable its small size. We also present data for charactering the flames produced by this burner. These data include temperature profiles for three premixed sooting ethylene/air flames (equivalence ratios of 1.5, 1.8, and 2.1); temperatures were recorded using direct one-dimensional coherent Raman imaging. We include calculated temperature profiles, and, for one of these ethylene/air flames, we show the carbon and hydrogen content of heavy hydrocarbon species measured using an aerosol mass spectrometer coupled with vacuum ultraviolet photoionization (VUV-AMS) and soot-volume-fraction measurements obtained using laser-induced incandescence. In addition, we provide calculated mole-fraction profiles of selected gas-phase species and characteristic profiles for seven mass peaks from AMS measurements. Using these experimental and calculated results, we discuss the differences between standard McKenna burners and the new miniature porous-plug burner introduced here.

The Effect of Temperature on Kinetics and Diffusion Coefficients of Metallocene Derivatives in Polyol-Based Deep Eutectic Solvents

PubMed Central

Bahadori, Laleh; Chakrabarti, Mohammed Harun; Manan, Ninie Suhana Abdul; Hashim, Mohd Ali; Mjalli, Farouq Sabri; AlNashef, Inas Muen; Brandon, Nigel

2015-01-01

The temperature dependence of the density, dynamic viscosity and ionic conductivity of several deep eutectic solvents (DESs) containing ammonium-based salts and hydrogen bond donvnors (polyol type) are investigated. The temperature-dependent electrolyte viscosity as a function of molar conductivity is correlated by means of Walden’s rule. The oxidation of ferrocene (Fc/Fc+) and reduction of cobaltocenium (Cc+/Cc) at different temperatures are studied by cyclic voltammetry and potential-step chronoamperometry in DESs. For most DESs, chronoamperometric transients are demonstrated to fit an Arrhenius-type relation to give activation energies for the diffusion of redox couples at different temperatures. The temperature dependence of the measured conductivities of DES1 and DES2 are better correlated with the Vogel-Tamman-Fulcher equation. The kinetics of the Fc/Fc+ and Cc+/Cc electrochemical systems have been investigated over a temperature range from 298 to 338 K. The heterogeneous electron transfer rate constant is then calculated at different temperatures by means of a logarithmic analysis. The glycerol-based DES (DES5) appears suitable for further testing in electrochemical energy storage devices. PMID:26642045

Digital camera auto white balance based on color temperature estimation clustering

NASA Astrophysics Data System (ADS)

Zhang, Lei; Liu, Peng; Liu, Yuling; Yu, Feihong

2010-11-01

Auto white balance (AWB) is an important technique for digital cameras. Human vision system has the ability to recognize the original color of an object in a scene illuminated by a light source that has a different color temperature from D65-the standard sun light. However, recorded images or video clips, can only record the original information incident into the sensor. Therefore, those recorded will appear different from the real scene observed by the human. Auto white balance is a technique to solve this problem. Traditional methods such as gray world assumption, white point estimation, may fail for scenes with large color patches. In this paper, an AWB method based on color temperature estimation clustering is presented and discussed. First, the method gives a list of several lighting conditions that are common for daily life, which are represented by their color temperatures, and thresholds for each color temperature to determine whether a light source is this kind of illumination; second, an image to be white balanced are divided into N blocks (N is determined empirically). For each block, the gray world assumption method is used to calculate the color cast, which can be used to estimate the color temperature of that block. Third, each calculated color temperature are compared with the color temperatures in the given illumination list. If the color temperature of a block is not within any of the thresholds in the given list, that block is discarded. Fourth, the remaining blocks are given a majority selection, the color temperature having the most blocks are considered as the color temperature of the light source. Experimental results show that the proposed method works well for most commonly used light sources. The color casts are removed and the final images look natural.

Ab Initio Calculated Results Require New Formulations for Properties in the Limit of Zero Density: The Viscosity of Methane (CH4)

NASA Astrophysics Data System (ADS)

Laesecke, Arno; Muzny, Chris D.

2017-12-01

A wide-ranging formulation for the viscosity of methane in the limit of zero density is presented. Using ab initio calculated data of Hellmann et al. (J Chem Phys 129, 064302, 2008) from 80 K to 1500 K, the functional form was developed by guided symbolic regression with the constraints of correct extrapolation to T → 0 and in the high-temperature limit. The formulation was adjusted to the recalibrated experimental data of May et al. (Int J Thermophys 28, 1085-1110, 2007) so that these are represented within their estimated expanded uncertainty of 0.053 % (k = 2) in their temperature range from 210.756 K to 391.551 K. Based on comparisons with original data and recalibrated viscosity ratio measurements, the expanded uncertainty of the new correlation is estimated outside this temperature range to be 0.2 % to 700 K, 0.5 % to 1100 K, 1 % to 1500 K, and physically correct at higher temperatures. At temperatures below 210 K, the new correlation agrees with recalibrated experimental data within 0.3 % down to 150 K. Hellmann et al. estimated the expanded uncertainty of their calculated data at 1 % to 80 K. The new formulation extrapolates without a singularity to T→ 0.

Uncertainty in a Markov state model with missing states and rates: Application to a room temperature kinetic model obtained using high temperature molecular dynamics.

PubMed

Chatterjee, Abhijit; Bhattacharya, Swati

2015-09-21

Several studies in the past have generated Markov State Models (MSMs), i.e., kinetic models, of biomolecular systems by post-analyzing long standard molecular dynamics (MD) calculations at the temperature of interest and focusing on the maximally ergodic subset of states. Questions related to goodness of these models, namely, importance of the missing states and kinetic pathways, and the time for which the kinetic model is valid, are generally left unanswered. We show that similar questions arise when we generate a room-temperature MSM (denoted MSM-A) for solvated alanine dipeptide using state-constrained MD calculations at higher temperatures and Arrhenius relation — the main advantage of such a procedure being a speed-up of several thousand times over standard MD-based MSM building procedures. Bounds for rate constants calculated using probability theory from state-constrained MD at room temperature help validate MSM-A. However, bounds for pathways possibly missing in MSM-A show that alternate kinetic models exist that produce the same dynamical behaviour at short time scales as MSM-A but diverge later. Even in the worst case scenario, MSM-A is found to be valid longer than the time required to generate it. Concepts introduced here can be straightforwardly extended to other MSM building techniques.

Thermophysical Properties of Te-based II-VI Semiconductors: Reduced Algorithms for Thermal Diffusivity Determination

NASA Technical Reports Server (NTRS)

Banish, R. Michael; Brantschen, Segolene; Pourpoint, Timothee L.; Wessling, Francis; Sekerka, Robert F.

2003-01-01

This paper presents methodologies for measuring the thermal diffusivity using the difference between temperatures measured at two, essentially independent, locations. A heat pulse is applied for an arbitrary time to one region of the sample; either the inner core or the outer wall. Temperature changes are then monitored versus time. The thermal diffusivity is calculated from the temperature difference versus time. No initial conditions are used directly in the final results.

Thermodynamic equilibrium calculations of dimethyl ether steam reforming and dimethyl ether hydrolysis

NASA Astrophysics Data System (ADS)

Semelsberger, Troy A.; Borup, Rodney L.

The production of a hydrogen-rich fuel-cell feed by dimethyl ether (DME) steam reforming was investigated using calculations of thermodynamic equilibrium as a function of steam-to-carbon ratio (0.00-4.00), temperature (100-600 °C), pressure (1-5 atm), and product species. Species considered were acetone, acetylene, carbon dioxide, carbon monoxide, dimethyl ether, ethane, ethanol, ethylene, formaldehyde, formic acid, hydrogen, isopropanol, methane, methanol, methyl-ethyl ether, n-propanol and water. Thermodynamic equilibrium calculations of DME steam reforming indicate complete conversion of dimethyl ether to hydrogen, carbon monoxide and carbon dioxide at temperatures greater than 200 °C and steam-to-carbon ratios greater than 1.25 at atmospheric pressure ( P = 1 atm). Increasing the operating pressure shifts the equilibrium toward the reactants; increasing the pressure from 1 to 5 atm decreases the conversion of dimethyl ether from 99.5 to 76.2%. The trend of thermodynamically stable products in decreasing mole fraction is methane, ethane, isopropyl alcohol, acetone, n-propanol, ethylene, ethanol, methyl-ethyl ether and methanol-formaldehyde, formic acid, and acetylene were not observed. Based on the equilibrium calculations, the optimal processing conditions for dimethyl ether steam reforming occur at a steam-to-carbon ratio of 1.50, a pressure of 1 atm, and a temperature of 200 °C. These thermodynamic equilibrium calculations show dimethyl ether processed with steam will produce hydrogen-rich fuel-cell feeds—with hydrogen concentrations exceeding 70%. The conversion of dimethyl ether via hydrolysis (considering methanol as the only product) is limited by thermodynamic equilibrium. Equilibrium conversion increases with temperature and steam-to-carbon ratio. A maximum dimethyl ether conversion of 62% is achieved at a steam-to-carbon ratio of 5.00 and a processing temperature of 600 °C.

New Equation for Prediction of Martensite Start Temperature in High Carbon Ferrous Alloys

NASA Astrophysics Data System (ADS)

Park, Jihye; Shim, Jae-Hyeok; Lee, Seok-Jae

2018-02-01

Since previous equations fail to predict M S temperature of high carbon ferrous alloys, we first propose an equation for prediction of M S temperature of ferrous alloys containing > 2 wt pct C. The presence of carbides (Fe3C and Cr-rich M 7C3) is thermodynamically considered to estimate the C concentration in austenite. Especially, equations individually specialized for lean and high Cr alloys very accurately reproduce experimental results. The chemical driving force for martensitic transformation is quantitatively analyzed based on the calculation of T 0 temperature.

High-temperature oxidation kinetics of sponge-based E110 cladding alloy

DOE PAGES

Yan, Yong; Garrison, Benton E.; Howell, Mike; ...

2017-11-03

Two-sided oxidation experiments were recently conducted at 900°C–1200 °C in flowing steam with samples of sponge-based Zr-1Nb alloy E110. Although the old electrolytic E110 tubing exhibited a high degree of susceptibility to nodular corrosion and experienced breakaway oxidation rates in a relatively short time, the new sponge-based E110 demonstrated steam oxidation behavior comparable to Zircaloy-4. Sample weight gain and oxide layer thickness measurements were performed on oxidized E110 specimens and compared to oxygen pickup and oxide layer thickness calculations using the Cathcart-Pawel correlation. Our study shows that the sponge-based E110 follows the parabolic law at temperatures above 1015 °C. Atmore » or below 1015 °C, the oxidation rate was very low when compared to Zircaloy-4 and can be represented by a cubic expression. No breakaway oxidation was observed at 1000 °C for oxidation times up to 10,000 s. Arrhenius expressions are given to describe the parabolic rate constants at temperatures above 1015 °C and cubic rate constants are provided for temperatures below 1015 °C. The weight gains calculated by our equations are in excellent agreement with the measured sample weight gains at all test temperatures. In addition to the as-fabricated E110 cladding sample, prehydrided E110 cladding with hydrogen concentrations in the 100–150 wppm range was also investigated. The effect of hydrogen content on sponge-based E110 oxidation kinetics was minimal. No significant difference was found between as-fabricated and hydrided samples with regard to oxygen pickup and oxide layer thickness for hydrogen contents below 150 wppm.« less

High-temperature oxidation kinetics of sponge-based E110 cladding alloy

NASA Astrophysics Data System (ADS)

Yan, Yong; Garrison, Benton E.; Howell, Mike; Bell, Gary L.

2018-02-01

Two-sided oxidation experiments were recently conducted at 900°C-1200 °C in flowing steam with samples of sponge-based Zr-1Nb alloy E110. Although the old electrolytic E110 tubing exhibited a high degree of susceptibility to nodular corrosion and experienced breakaway oxidation rates in a relatively short time, the new sponge-based E110 demonstrated steam oxidation behavior comparable to Zircaloy-4. Sample weight gain and oxide layer thickness measurements were performed on oxidized E110 specimens and compared to oxygen pickup and oxide layer thickness calculations using the Cathcart-Pawel correlation. Our study shows that the sponge-based E110 follows the parabolic law at temperatures above 1015 °C. At or below 1015 °C, the oxidation rate was very low when compared to Zircaloy-4 and can be represented by a cubic expression. No breakaway oxidation was observed at 1000 °C for oxidation times up to 10,000 s. Arrhenius expressions are given to describe the parabolic rate constants at temperatures above 1015 °C and cubic rate constants are provided for temperatures below 1015 °C. The weight gains calculated by our equations are in excellent agreement with the measured sample weight gains at all test temperatures. In addition to the as-fabricated E110 cladding sample, prehydrided E110 cladding with hydrogen concentrations in the 100-150 wppm range was also investigated. The effect of hydrogen content on sponge-based E110 oxidation kinetics was minimal. No significant difference was found between as-fabricated and hydrided samples with regard to oxygen pickup and oxide layer thickness for hydrogen contents below 150 wppm.

Nonuniformity correction of infrared cameras by reading radiance temperatures with a spatially nonhomogeneous radiation source

NASA Astrophysics Data System (ADS)

Gutschwager, Berndt; Hollandt, Jörg

2017-01-01

We present a novel method of nonuniformity correction (NUC) of infrared cameras and focal plane arrays (FPA) in a wide optical spectral range by reading radiance temperatures and by applying a radiation source with an unknown and spatially nonhomogeneous radiance temperature distribution. The benefit of this novel method is that it works with the display and the calculation of radiance temperatures, it can be applied to radiation sources of arbitrary spatial radiance temperature distribution, and it only requires sufficient temporal stability of this distribution during the measurement process. In contrast to this method, an initially presented method described the calculation of NUC correction with the reading of monitored radiance values. Both methods are based on the recording of several (at least three) images of a radiation source and a purposeful row- and line-shift of these sequent images in relation to the first primary image. The mathematical procedure is explained in detail. Its numerical verification with a source of a predefined nonhomogeneous radiance temperature distribution and a thermal imager of a predefined nonuniform FPA responsivity is presented.

Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.

PubMed

Gladich, Ivan; Pfalzgraff, William; Maršálek, Ondřej; Jungwirth, Pavel; Roeselová, Martina; Neshyba, Steven

2011-11-28

We present an Arrhenius analysis of self-diffusion on the prismatic surface of ice calculated from molecular dynamics simulations. The six-site water model of Nada and van der Eerden was used in combination with a structure-based criterion for determining the number of liquid-like molecules in the quasi-liquid layer. Simulated temperatures range from 230 K-287 K, the latter being just below the melting temperature of the model, 289 K. Calculated surface diffusion coefficients agree with available experimental data to within quoted precision. Our results indicate a positive Arrhenius curvature, implying a change in the mechanism of self-diffusion from low to high temperature, with a concomitant increase in energy of activation from 29.1 kJ mol(-1) at low temperature to 53.8 kJ mol(-1) close to the melting point. In addition, we find that the surface self-diffusion is anisotropic at lower temperatures, transitioning to isotropic in the temperature range of 240-250 K. We also present a framework for self-diffusion in the quasi-liquid layer on ice that aims to explain these observations.

Time-dependent deformation of titanium metal matrix composites

NASA Technical Reports Server (NTRS)

Bigelow, C. A.; Bahei-El-din, Y. A.; Mirdamadi, M.

1995-01-01

A three-dimensional finite element program called VISCOPAC was developed and used to conduct a micromechanics analysis of titanium metal matrix composites. The VISCOPAC program uses a modified Eisenberg-Yen thermo-viscoplastic constitutive model to predict matrix behavior under thermomechanical fatigue loading. The analysis incorporated temperature-dependent elastic properties in the fiber and temperature-dependent viscoplastic properties in the matrix. The material model was described and the necessary material constants were determined experimentally. Fiber-matrix interfacial behavior was analyzed using a discrete fiber-matrix model. The thermal residual stresses due to the fabrication cycle were predicted with a failed interface, The failed interface resulted in lower thermal residual stresses in the matrix and fiber. Stresses due to a uniform transverse load were calculated at two temperatures, room temperature and an elevated temperature of 650 C. At both temperatures, a large stress concentration was calculated when the interface had failed. The results indicate the importance of accuracy accounting for fiber-matrix interface failure and the need for a micromechanics-based analytical technique to understand and predict the behavior of titanium metal matrix composites.

CLIMATIC DATA ON ESTIMATED EFFECTIVE CHIMNEY HEIGHTS IN THE UNITED STATES

EPA Science Inventory

Plume rise calculations are based on the equations of Briggs (1975) for use with variable vertical profiles of temperature and wind speed. Results are presented for small and large chimneys, based on five years of twice-daily rawinsondes throughout the contiguous United States. I...

40 CFR 1066.605 - Mass-based and molar-based exhaust emission calculations.

Code of Federal Regulations, 2014 CFR

2014-07-01

... the test interval, corrected to standard temperature and pressure. m PMfil = mass of particulate... = stabilized, ht = hot transient), corrected to standard reference conditions. m PMfil = mass of particulate... stabilized), corrected to standard reference conditions. m PMfil = mass of particulate matter emissions on...

Heat flow and brine generation following the Chesapeake Bay bolide impact

USGS Publications Warehouse

Sanford, W.

2003-01-01

Calculations indicate that the impact of an asteroid or comet on the Atlantic Coastal Plain 35 million years ago created subsequent hydrothermal activity and conditions suitable for phase separation and the creation of the brine observed in the groundwater at the site today. A calculation of groundwater velocity using Darcy's law suggests flow rates are insufficient to have moved the water out of the crater within 35 million years. A similar calculation using Pick's law demonstrates that solutes cannot have escaped by molecular diffusion since the impact. Simulations from other investigators using shock-physics codes indicate that the crust would have been vaporized or melted down to at least 2 km at the time of impact. Based on these calculations, a simulation of heat conduction was made assuming a 1000 ??C initial crustal temperature. The hot crust acted as a heat source, with temperatures peaking in the overlying sediment about 10,000 years later. The pressure and temperature conditions within the sediment during that time would have been favorable for phase separation and generation of a residual brine, which may be found today in the inner crater. ?? 2003 Elsevier Science B.V. All rights reserved.

Calculation of natural convection test at Phenix using the NETFLOW++ code

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

Mochizuki, H.; Kikuchi, N.; Li, S.

2012-07-01

The present paper describes modeling and analyses of a natural convection of the pool-type fast breeder reactor Phenix. The natural convection test was carried out as one of the End of Life Tests of the Phenix. Objective of the present study is to assess the applicability of the NETFLOW++ code which has been verified thus far using various water facilities and validated using the plant data of the loop-type FBR 'Monju' and the loop-type experimental fast reactor 'Joyo'. The Phenix primary heat transport system is modeled based on the benchmark documents available from IAEA. The calculational model consists of onlymore » the primary heat transport system with boundary conditions on the secondary-side of IHX. The coolant temperature at the primary pump inlet, the primary coolant temperature at the IHX inlet and outlet, the secondary coolant temperatures and other parameters are calculated by the code where the heat transfer between the hot and cold pools is explicitly taken into account. A model including the secondary and tertiary systems was prepared, and the calculated results also agree well with the measured data in general. (authors)« less

Argonne Bubble Experiment Thermal Model Development III

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

Buechler, Cynthia Eileen

This report describes the continuation of the work reported in “Argonne Bubble Experiment Thermal Model Development” and “Argonne Bubble Experiment Thermal Model Development II”. The experiment was performed at Argonne National Laboratory (ANL) in 2014. A rastered 35 MeV electron beam deposited power in a solution of uranyl sulfate, generating heat and radiolytic gas bubbles. Irradiations were performed at beam power levels between 6 and 15 kW. Solution temperatures were measured by thermocouples, and gas bubble behavior was recorded. The previous report2 described the Monte-Carlo N-Particle (MCNP) calculations and Computational Fluid Dynamics (CFD) analysis performed on the as-built solution vesselmore » geometry. The CFD simulations in the current analysis were performed using Ansys Fluent, Ver. 17.2. The same power profiles determined from MCNP calculations in earlier work were used for the 12 and 15 kW simulations. The primary goal of the current work is to calculate the temperature profiles for the 12 and 15 kW cases using reasonable estimates for the gas generation rate, based on images of the bubbles recorded during the irradiations. Temperature profiles resulting from the CFD calculations are compared to experimental measurements.« less

New evaluation of thermal neutron scattering libraries for light and heavy water

NASA Astrophysics Data System (ADS)

Marquez Damian, Jose Ignacio; Granada, Jose Rolando; Cantargi, Florencia; Roubtsov, Danila

2017-09-01

In order to improve the design and safety of thermal nuclear reactors and for verification of criticality safety conditions on systems with significant amount of fissile materials and water, it is necessary to perform high-precision neutron transport calculations and estimate uncertainties of the results. These calculations are based on neutron interaction data distributed in evaluated nuclear data libraries. To improve the evaluations of thermal scattering sub-libraries, we developed a set of thermal neutron scattering cross sections (scattering kernels) for hydrogen bound in light water, and deuterium and oxygen bound in heavy water, in the ENDF-6 format from room temperature up to the critical temperatures of molecular liquids. The new evaluations were generated and processable with NJOY99 and also with NJOY-2012 with minor modifications (updates), and with the new version of NJOY-2016. The new TSL libraries are based on molecular dynamics simulations with GROMACS and recent experimental data, and result in an improvement of the calculation of single neutron scattering quantities. In this work, we discuss the importance of taking into account self-diffusion in liquids to accurately describe the neutron scattering at low neutron energies (quasi-elastic peak problem). To improve modeling of heavy water, it is important to take into account temperature-dependent static structure factors and apply Sköld approximation to the coherent inelastic components of the scattering matrix. The usage of the new set of scattering matrices and cross-sections improves the calculation of thermal critical systems moderated and/or reflected with light/heavy water obtained from the International Criticality Safety Benchmark Evaluation Project (ICSBEP) handbook. For example, the use of the new thermal scattering library for heavy water, combined with the ROSFOND-2010 evaluation of the cross sections for deuterium, results in an improvement of the C/E ratio in 48 out of 65 international benchmark cases calculated with the Monte Carlo code MCNP5, in comparison with the existing library based on the ENDF/B-VII.0 evaluation.

MO-AB-BRA-03: Calorimetry-Based Absorbed Dose to Water Measurements Using Interferometry

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

Flores-Martinez, E; Malin, M; DeWerd, L

2015-06-15

Purpose: Interferometry-based calorimetry is a novel technique to measure radiation-induced temperature changes allowing the measurement of absorbed dose to water (ADW). There are no mechanical components in the field. This technique also has the possibility of obtaining 2D dose distributions. The goal of this investigation is to calorimetrically-measure doses between 2.5 and 5 Gy over a single projection in a photon beam using interferometry and compare the results with doses calculated using the TG-51 linac calibration. Methods: ADW was determined by measuring radiation-induced phase shifts (PSs) of light passing through water irradiated with a 6 MV photon beam. A 9×9×9more » cm{sup 3} glass phantom filled with water and placed in an arm of a Michelson interferometer was irradiated with 300, 400, 500 and 600 monitor units. The whole system was thermally insulated to achieve sufficient passive temperature control. The depth of measurement was 4.5 cm with a field size of 7×7 cm{sup 2}. The intensity of the fringe pattern was monitored with a photodiode and used to calculate the time-dependent PS curve. Data was acquired 60 s before and after the irradiation. The radiation-induced PS was calculated by taking the difference in the pre- and post-irradiation drifts extrapolated to the midpoint of the irradiation. Results were compared to computed doses. Results: Average comparison of calculated ADW values with interferometry-measured values showed an agreement to within 9.5%. k=1 uncertainties were 4.3% for calculations and 14.7% for measurements. The dominant source of uncertainty for the measurements was a temperature drift of about 30 µK/s caused by heat conduction from the interferometer’s surroundings. Conclusion: This work presented the first absolute ADW measurements using interferometry in the dose range of linac-based radiotherapy. Future work to improve measurements’ reproducibility includes the implementation of active thermal control techniques.« less

A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures.

PubMed

Totton, Tim S; Misquitta, Alston J; Kraft, Markus

2012-03-28

The clustering of polycyclic aromatic hydrocarbon (PAH) molecules is investigated in the context of soot particle inception and growth using an isotropic potential developed from the benchmark PAHAP potential. This potential is used to estimate equilibrium constants of dimerisation for five representative PAH molecules based on a statistical mechanics model. Molecular dynamics simulations are also performed to study the clustering of homomolecular systems at a range of temperatures. The results from both sets of calculations demonstrate that at flame temperatures pyrene (C(16)H(10)) dimerisation cannot be a key step in soot particle formation and that much larger molecules (e.g. circumcoronene, C(54)H(18)) are required to form small clusters at flame temperatures. The importance of using accurate descriptions of the intermolecular interactions is demonstrated by comparing results to those calculated with a popular literature potential with an order of magnitude variation in the level of clustering observed. By using an accurate intermolecular potential we are able to show that physical binding of PAH molecules based on van der Waals interactions alone can only be a viable soot inception mechanism if concentrations of large PAH molecules are significantly higher than currently thought.

A Naturally-Calibrated Flow Law for Quartz

NASA Astrophysics Data System (ADS)

Lusk, A. D.; Platt, J. P.

2017-12-01

Flow laws for power-law behavior of quartz deforming by crystal-plastic processes with grain size sensitive creep included take the general form: ė = A σn f(H2O) exp(-Q/RT) dmWhere A - prefactor; σ - differential stress; n - stress exponent; f(H2O) - water fugacity; Q - activation energy; R - gas constant; T - temperature (K); d - grain size sensitivity raised to power m. Assuming the dynamically recrystallized grain size for quartz follows the peizometric relationship, substitute dm = (K σ-p)m, where K - piezometric constant; σ - differential stress; p - piezometric exponent. Rearranging the above flow law: ė = A K σ(n-pm) f(H2O) exp(-Q/RT)We use deformation temperatures, paleo-stresses, and strain rates calculated from rocks deformed in the Caledonian Orogeny, NW Scotland, along with existing experimental data, to compare naturally-calibrated values of stress exponent (n-pm) and activation energy (Q) to those determined experimentally. Microstructures preserved in the naturally-strained rocks closely resemble those produced by experimental work, indicating that quartz was deformed by the same mechanism(s). These observations validate the use of predetermined values for A as well as the addition of experimental data to calculate Q. Values for f(H2O) are based on calculated pressure and temperature conditions. Using the abovementioned constraints, we compare results, discuss challenges, and explore implications of naturally- vs. experimentally-derived flow laws for dislocation creep in quartz. Rocks used for this study include quartzite and quartz-rich psammite of the Cambrian-Ordovician shelf sequence and tectonically overlying Moine Supergroup. In both cases, quartz is likely the primary phase that controlled rheological behavior. We use the empirically derived piezometer for the dynamically recrystallized grain size of quartz to calculate the magnitude of differential stress, along with the Ti-in-quartz thermobarometer and the c-axis opening angle thermometer to determine temperatures of deformation. Tensor strain rates are calculated from plate convergence rate, based on total displacement and duration of thrusting within the Moine thrust zone, and shear zone thickness calculated from four detailed structural and microstructural transects taken parallel to the direction of displacement.

Energy-free machine learning force field for aluminum.

PubMed

Kruglov, Ivan; Sergeev, Oleg; Yanilkin, Alexey; Oganov, Artem R

2017-08-17

We used the machine learning technique of Li et al. (PRL 114, 2015) for molecular dynamics simulations. Atomic configurations were described by feature matrix based on internal vectors, and linear regression was used as a learning technique. We implemented this approach in the LAMMPS code. The method was applied to crystalline and liquid aluminum and uranium at different temperatures and densities, and showed the highest accuracy among different published potentials. Phonon density of states, entropy and melting temperature of aluminum were calculated using this machine learning potential. The results are in excellent agreement with experimental data and results of full ab initio calculations.

Evaluation of the ASOS impact on climatic normals and assessment of variable-length time periods in calculation of normals

NASA Astrophysics Data System (ADS)

Kauffman, Chad Matthew

The temperature and precipitation that describe the norm of daily, monthly, and seasonal climate conditions are ``climate normals.'' They are usually calculated based on climate data covering a 30-year period, and updated in every 10 years. The next update will take place in year 2001. Because of the advent of the Automated Surface Observations Systems (ASOS) beginning in early 1990s and recognized temperature bias between ASOS and the conventional temperature sensors there is an uncertainty of how the ASOS data should be used to calculate the 1971-2000 temperature normal. This study examined the uncertainty and offered a method to minimize it. It showed that the ASOS bias has a measurable impact on the new 30-year temperature normal. The impact varies among stations and climate regions. Some stations with a cooling trend in ASOS temperature have a cooler normal for their temperature, while others with a warming trend have a warmer normal for temperature. These quantitative evaluations of ASOS effect for stations and regions can be used to reduce ASOS bias in temperature normals. This study also evaluated temperature normals for different length periods and compared them to the 30-year normal. It showed that the difference between the normals, is smaller in maritime climate than in continental temperate climate. In the former, the six- year normal describes a similar temperature variation as the 30-year normal does. In the latter, the 18-year normal starts to resemble the temperature variation that the 30-year normal describes. These results provide a theoretical basis for applying different normals in different regions. The study further compared temperature normal for different periods and identified a seasonal shift in climate change in the southwestern U.S. where the summer maximum temperature has shifted to a late summer month and the winter minimum temperature shifted to an early winter month in the past 30 years.

Effect of temperature on the acid-base properties of the alumina surface: microcalorimetry and acid-base titration experiments.

PubMed

Morel, Jean-Pierre; Marmier, Nicolas; Hurel, Charlotte; Morel-Desrosiers, Nicole

2006-06-15

Sorption reactions on natural or synthetic materials that can attenuate the migration of pollutants in the geosphere could be affected by temperature variations. Nevertheless, most of the theoretical models describing sorption reactions are at 25 degrees C. To check these models at different temperatures, experimental data such as the enthalpies of sorption are thus required. Highly sensitive microcalorimeters can now be used to determine the heat effects accompanying the sorption of radionuclides on oxide-water interfaces, but enthalpies of sorption cannot be extracted from microcalorimetric data without a clear knowledge of the thermodynamics of protonation and deprotonation of the oxide surface. However, the values reported in the literature show large discrepancies and one must conclude that, amazingly, this fundamental problem of proton binding is not yet resolved. We have thus undertaken to measure by titration microcalorimetry the heat effects accompanying proton exchange at the alumina-water interface at 25 degrees C. Based on (i) the surface sites speciation provided by a surface complexation model (built from acid-base titrations at 25 degrees C) and (ii) results of the microcalorimetric experiments, calculations have been made to extract the enthalpic variations associated respectively to first and second deprotonation of the alumina surface. Values obtained are deltaH1 = 80+/-10 kJ mol(-1) and deltaH2 = 5+/-3 kJ mol(-1). In a second step, these enthalpy values were used to calculate the alumina surface acidity constants at 50 degrees C via the van't Hoff equation. Then a theoretical titration curve at 50 degrees C was calculated and compared to the experimental alumina surface titration curve. Good agreement between the predicted acid-base titration curve and the experimental one was observed.

Predicting the stability of nanodevices

NASA Astrophysics Data System (ADS)

Lin, Z. Z.; Yu, W. F.; Wang, Y.; Ning, X. J.

2011-05-01

A simple model based on the statistics of single atoms is developed to predict the stability or lifetime of nanodevices without empirical parameters. Under certain conditions, the model produces the Arrhenius law and the Meyer-Neldel compensation rule. Compared with the classical molecular-dynamics simulations for predicting the stability of monatomic carbon chain at high temperature, the model is proved to be much more accurate than the transition state theory. Based on the ab initio calculation of the static potential, the model can give out a corrected lifetime of monatomic carbon and gold chains at higher temperature, and predict that the monatomic chains are very stable at room temperature.

Research on Environmental Adjustment of Cloud Ranch Based on BP Neural Network PID Control

NASA Astrophysics Data System (ADS)

Ren, Jinzhi; Xiang, Wei; Zhao, Lin; Wu, Jianbo; Huang, Lianzhen; Tu, Qinggang; Zhao, Heming

2018-01-01

In order to make the intelligent ranch management mode replace the traditional artificial one gradually, this paper proposes a pasture environment control system based on cloud server, and puts forward the PID control algorithm based on BP neural network to control temperature and humidity better in the pasture environment. First, to model the temperature and humidity (controlled object) of the pasture, we can get the transfer function. Then the traditional PID control algorithm and the PID one based on BP neural network are applied to the transfer function. The obtained step tracking curves can be seen that the PID controller based on BP neural network has obvious superiority in adjusting time and error, etc. This algorithm, calculating reasonable control parameters of the temperature and humidity to control environment, can be better used in the cloud service platform.

Numerical calculation on infrared characteristics of the special vehicle exhaust system

NASA Astrophysics Data System (ADS)

Feng, Yun-song; Li, Xiao-xia; Jin, Wei

2017-10-01

For mastery of infrared radiation characteristics and flow field of the special vehicle exhaust system, first, a physical model of the special vehicle exhaust system is established with the Gambit, and the mathematical model of flow field is determined. Secondly, software Fluent6.3 is used to simulated the 3-D exterior flow field of the special vehicle exhaust system, and the datum of flow field, such as temperature, pressure and density, are obtained. Thirdly, based on the plume temperature, the special vehicle exhaust space is divided. The exhaust is equivalent to a gray-body. A calculating model of the vehicle exhaust infrared radiation is established, and the exhaust infrared radiation characteristics are calculated by the software MATLAB, then the spatial distribution curves are drawn. Finally, the numerical results are analyzing, and the basic laws of the special vehicle exhaust infrared radiation are explored. The results show that with the increase of the engine speed, the temperature of the exhaust pipe wall of the special vehicle increases, and the temperature and pressure of the exhaust gas flow field increase, which leads to the enhancement of the infrared radiation intensity

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

Oktamuliani, Sri, E-mail: srioktamuliani@ymail.com; Su’ud, Zaki, E-mail: szaki@fi.itb.ac.id

A preliminary study designs SPINNOR (Small Power Reactor, Indonesia, No On-Site Refueling) liquid metal Pb-Bi cooled fast reactors, fuel (U, Pu)N, 150 MWth have been performed. Neutronic calculation uses SRAC which is designed cylindrical core 2D (R-Z) 90 × 135 cm, on the core fuel composed of heterogeneous with percentage difference of PuN 10, 12, 13% and the result of calculation is effective neutron multiplication 1.0488. Power density distribution of the output SRAC is generated for thermal hydraulic calculation using Delphi based on Pascal language that have been developed. The research designed a reactor that is capable of natural circulation atmore » inlet temperature 300 °C with variation of total mass flow rate. Total mass flow rate affect pressure drop and temperature outlet of the reactor core. The greater the total mass flow rate, the smaller the outlet temperature, but increase the pressure drop so that the chimney needed more higher to achieve natural circulation or condition of the system does not require a pump. Optimization of the total mass flow rate produces optimal reactor design on the total mass flow rate of 5000 kg/s with outlet temperature 524,843 °C but require a chimney of 6,69 meters.« less

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

USGS Publications Warehouse

Appelo, C.A.J.; Parkhurst, David L.; Post, V.E.A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich–Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson–Kirkham–Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye–Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich–Rosenfeld equation were fitted by least-squares on measured solution densities.The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng–Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the Peng–Robinson equations are readily available in the literature.The required equations have been implemented in PHREEQC, version 3, and the parameters for calculating the partial molar volumes and fugacity coefficients have been added to the databases that are distributed with PHREEQC. The ease of use and power of the formulation are illustrated by calculating the solubility of CO2 at high pressures and temperatures, and comparing with well-known examples from the geochemical literature. The equations and parameterizations are suitable for wide application in hydrogeochemical systems, especially in the field of carbon capture and storage.

Equations for calculating hydrogeochemical reactions of minerals and gases such as CO2 at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Appelo, C. A. J.; Parkhurst, D. L.; Post, V. E. A.

2014-01-01

Calculating the solubility of gases and minerals at the high pressures of carbon capture and storage in geological reservoirs requires an accurate description of the molar volumes of aqueous species and the fugacity coefficients of gases. Existing methods for calculating the molar volumes of aqueous species are limited to a specific concentration matrix (often seawater), have been fit for a limited temperature (below 60 °C) or pressure range, apply only at infinite dilution, or are defined for salts instead of individual ions. A more general and reliable calculation of apparent molar volumes of single ions is presented, based on a modified Redlich-Rosenfeld equation. The modifications consist of (1) using the Born equation to calculate the temperature dependence of the intrinsic volumes, following Helgeson-Kirkham-Flowers (HKF), but with Bradley and Pitzer’s expression for the dielectric permittivity of water, (2) using the pressure dependence of the extended Debye-Hückel equation to constrain the limiting slope of the molar volume with ionic strength, and (3) adopting the convention that the proton has zero volume at all ionic strengths, temperatures and pressures. The modifications substantially reduce the number of fitting parameters, while maintaining or even extending the range of temperature and pressure over which molar volumes can be accurately estimated. The coefficients in the HKF-modified-Redlich-Rosenfeld equation were fitted by least-squares on measured solution densities. The limiting volume and attraction factor in the Van der Waals equation of state can be estimated with the Peng-Robinson approach from the critical temperature, pressure, and acentric factor of a gas. The Van der Waals equation can then be used to determine the fugacity coefficients for pure gases and gases in a mixture, and the solubility of the gas can be calculated from the fugacity, the molar volume in aqueous solution, and the equilibrium constant. The coefficients for the Peng-Robinson equations are readily available in the literature. The required equations have been implemented in PHREEQC, version 3, and the parameters for calculating the partial molar volumes and fugacity coefficients have been added to the databases that are distributed with PHREEQC. The ease of use and power of the formulation are illustrated by calculating the solubility of CO2 at high pressures and temperatures, and comparing with well-known examples from the geochemical literature. The equations and parameterizations are suitable for wide application in hydrogeochemical systems, especially in the field of carbon capture and storage.

A method for the retrieval of atomic oxygen density and temperature profiles from ground-based measurements of the O(+)(2D-2P) 7320 A twilight airglow

NASA Technical Reports Server (NTRS)

Fennelly, J. A.; Torr, D. G.; Richards, P. G.; Torr, M. R.; Sharp, W. E.

1991-01-01

This paper describes a technique for extracting thermospheric profiles of the atomic-oxygen density and temperature, using ground-based measurements of the O(+)(2D-2P) doublet at 7320 and 7330 A in the twilight airglow. In this method, a local photochemical model is used to calculate the 7320-A intensity; the method also utilizes an iterative inversion procedure based on the Levenberg-Marquardt method described by Press et al. (1986). The results demonstrate that, if the measurements are only limited by errors due to Poisson noise, the altitude profiles of neutral temperature and atomic oxygen concentration can be determined accurately using currently available spectrometers.

Performance analysis of the node shell on a container door based on ANSYS

NASA Astrophysics Data System (ADS)

Li, Qingzhou; Zhou, Yi; Hu, Changqing; Cheng, Jiamin; Zeng, Xiaochen

2018-01-01

The structure of thenode shell on a container door was designed and analyzed in this study. The model of the shell was developed with ANSYS. The grids of the model were divided based on the Hex dominant method, and the stress distribution and the temperature distribution of the shell were calculated based on FEA (Finite Element Analysis) method. The analysis results indicated thatthe location of the concave upward side has the highest stress which also lower than the strength limit of the material. The temperature of the magnet installation location was highest, therefore the glue for fixing the magnet must has high temperature resistance. The results provide the basis for the further optimization of the shell.

The Interface Structure of High-Temperature Oxidation-Resistant Aluminum-Based Coatings on Titanium Billet Surface

NASA Astrophysics Data System (ADS)

Xu, Zhefeng; Rong, Ju; Yu, Xiaohua; Kun, Meng; Zhan, Zhaolin; Wang, Xiao; Zhang, Yannan

2017-10-01

A new type of high-temperature oxidation-resistant aluminum-based coating, on a titanium billet surface, was fabricated by the cold spray method, at a high temperature of 1050°C, for 8 h, under atmospheric pressure. The microstructure of the exposed surface was analyzed via optical microscopy, the microstructure of the coating and elemental diffusion was analyzed via field emission scanning electron microscopy, and the interfacial phases were identified via x-ray diffraction. The Ti-Al binary phase diagram and Gibbs free energy of the stable phase were calculated by Thermo-calc. The results revealed that good oxidation resistant 50-μm-thick coatings were successfully obtained after 8 h at 1050°C. Two layers were obtained after the coating process: an Al2O3 oxidation layer and a TiAl3 transition layer on the Ti-based substrate. The large and brittle Al2O3 grains on the surface, which can be easily spalled off from the surface after thermal processing, protected the substrate against oxidation during processing. In addition, the thermodynamic calculation results were in good agreement with the experimental data.

An optical fiber expendable seawater temperature/depth profile sensor

NASA Astrophysics Data System (ADS)

Zhao, Qiang; Chen, Shizhe; Zhang, Keke; Yan, Xingkui; Yang, Xianglong; Bai, Xuejiao; Liu, Shixuan

2017-10-01

Marine expendable temperature/depth profiler (XBT) is a disposable measuring instrument which can obtain temperature/depth profile data quickly in large area waters and mainly used for marine surveys, scientific research, military application. The temperature measuring device is a thermistor in the conventional XBT probe (CXBT)and the depth data is only a calculated value by speed and time depth calculation formula which is not an accurate measurement result. Firstly, an optical fiber expendable temperature/depth sensor based on the FBG-LPG cascaded structure is proposed to solve the problems of the CXBT, namely the use of LPG and FBG were used to detect the water temperature and depth, respectively. Secondly, the fiber end reflective mirror is used to simplify optical cascade structure and optimize the system performance. Finally, the optical path is designed and optimized using the reflective optical fiber end mirror. The experimental results show that the sensitivity of temperature and depth sensing based on FBG-LPG cascade structure is about 0.0030C and 0.1%F.S. respectively, which can meet the requirements of the sea water temperature/depth observation. The reflectivity of reflection mirror is in the range from 48.8% to 72.5%, the resonant peak of FBG and LPG are reasonable and the whole spectrum are suitable for demodulation. Through research on the optical fiber XBT (FXBT), the direct measurement of deep-sea temperature/depth profile data can be obtained simultaneously, quickly and accurately. The FXBT is a new all-optical seawater temperature/depth sensor, which has important academic value and broad application prospect and is expected to replace the CXBT in the future.

Development of methods for inferring cloud thickness and cloud-base height from satellite radiance data

NASA Technical Reports Server (NTRS)

Smith, William L., Jr.; Minnis, Patrick; Alvarez, Joseph M.; Uttal, Taneil; Intrieri, Janet M.; Ackerman, Thomas P.; Clothiaux, Eugene

1993-01-01

Cloud-top height is a major factor determining the outgoing longwave flux at the top of the atmosphere. The downwelling radiation from the cloud strongly affects the cooling rate within the atmosphere and the longwave radiation incident at the surface. Thus, determination of cloud-base temperature is important for proper calculation of fluxes below the cloud. Cloud-base altitude is also an important factor in aircraft operations. Cloud-top height or temperature can be derived in a straightforward manner using satellite-based infrared data. Cloud-base temperature, however, is not observable from the satellite, but is related to the height, phase, and optical depth of the cloud in addition to other variables. This study uses surface and satellite data taken during the First ISCCP Regional Experiment (FIRE) Phase-2 Intensive Field Observation (IFO) period (13 Nov. - 7 Dec. 1991, to improve techniques for deriving cloud-base height from conventional satellite data.

Evaluation of the number of ionogenic groups of inulinase by acid-base titration.

PubMed

Kovaleva, T A; Holyavka, M G; Rezvan, S G; Kozhedub, S V

2008-06-01

Acid base titration showed that Aspergillus awamori inulinase includes 178 asparaginic and glutamic acid residues, 20 histidine, 10 serine, and 34 lysine and tyrosine residues. Denaturation temperature for this enzyme was calculated using analysis of the proportion of stabilizing and destabilizing amino acids in the molecule.

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

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

Dahms, Rainer N.

2014-12-31

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

The procedure for determining the residual life of high-temperature aggregates

NASA Astrophysics Data System (ADS)

Nikiforov, A. S.; Prihodko, E. V.; Kinzhibekova, A. K.; Karmanov, A. E.

2018-01-01

One of the main reasons for the withdrawal of high-temperature aggregates for repairs is the destruction of enclosing structures due to the occurrence of temperature stresses. A wide range of refractory materials used, a large number of product names, a difference in the operation of even the same aggregates makes it impossible to apply general principles for determining the residual resource of high-temperature aggregates, which is based, as a rule, on the determination of temperature stresses. In the article there is suggested a technique based on the method of simulation modeling, allowing to estimate the remaining resource and reliability of the operating equipment. There are given data on the calculation of these indicators for a 25-ton steel-casting ladle. The values obtained make it possible to evaluate the rationality of the further operation of the high-temperature unit by the condition of reliability of the enclosing structures.

From climate models to planetary habitability: temperature constraints for complex life

NASA Astrophysics Data System (ADS)

Silva, Laura; Vladilo, Giovanni; Schulte, Patricia M.; Murante, Giuseppe; Provenzale, Antonello

2017-07-01

In an effort to derive temperature-based criteria of habitability for multicellular life, we investigated the thermal limits of terrestrial poikilotherms, i.e. organisms whose body temperature and the functioning of all vital processes is directly affected by the ambient temperature. Multicellular poikilotherms are the most common and evolutionarily ancient form of complex life on earth. The thermal limits for the active metabolism and reproduction of multicellular poikilotherms on earth are approximately bracketed by the temperature interval 0°C <= T <= 50°C. The same interval applies to the photosynthetic production of oxygen, an essential ingredient of complex life, and for the generation of atmospheric biosignatures observable in exoplanets. Analysis of the main mechanisms responsible for the thermal thresholds of terrestrial life suggests that the same mechanisms would apply to other forms of chemical life. We therefore propose a habitability index for complex life, h 050, representing the mean orbital fraction of planetary surface that satisfies the temperature limits 0°C <= T <= 50°C. With the aid of a climate model tailored for the calculation of the surface temperature of Earth-like planets, we calculated h 050 as a function of planet insolation, S, and atmospheric columnar mass, N atm, for a few earth-like atmospheric compositions with trace levels of CO2. By displaying h 050 as a function of S and N atm, we built up an atmospheric mass habitable zone (AMHZ) for complex life. At variance with the classic habitable zone, the inner edge of the complex life habitable zone is not affected by the uncertainties inherent to the calculation of the runaway greenhouse limit. The complex life habitable zone is significantly narrower than the habitable zone of dry planets. Our calculations illustrate how changes in ambient conditions dependent on S and N atm, such as temperature excursions and surface dose of secondary particles of cosmic rays, may influence the type of life potentially present at different epochs of planetary evolution inside the AMHZ.

On the Prediction of α-Martensite Temperatures in Medium Manganese Steels

NASA Astrophysics Data System (ADS)

Field, Daniel M.; Baker, Daniel S.; Van Aken, David C.

2017-05-01

A new composition-based method for calculating the α-martensite start temperature in medium manganese steel is presented and uses a regular solution model to accurately calculate the chemical driving force for α-martensite formation, Δ G_{{Chem}}^{γ \\to α } . In addition, a compositional relationship for the strain energy contribution during martensitic transformation was developed using measured Young's moduli ( E) reported in literature and measured values for steels produced during this investigation. An empirical relationship was developed to calculate Young's modulus using alloy composition and was used where dilatometry literature did not report Young's moduli. A comparison of the Δ G_{{Chem}}^{γ \\to α } normalized by dividing by the product of Young's modulus, unconstrained lattice misfit squared ( δ 2), and molar volume ( Ω) with respect to the measured α-martensite start temperatures, M_{{S}}^{α } , produced a single linear relationship for 42 alloys exhibiting either lath or plate martensite. A temperature-dependent strain energy term was then formulated as Δ G_{{str}}^{γ \\to α } ( {{{J}}/{{mol}}} ) = EΩ δ2 (14.8 - 0.013T) , which opposed the chemical driving force for α-martensite formation. M_{{S}}^{α } was determined at a temperature where Δ G_{{Chem}}^{γ \\to α } + Δ G_{{str}}^{γ \\to α } = 0 . The proposed M_{{S}}^{α } model shows an extended temperature range of prediction from 170 K to 820 K (-103 °C to 547 °C). The model is then shown to corroborate alloy chemistries that exhibit two-stage athermal martensitic transformations and two-stage TRIP behavior in three previously reported medium manganese steels. In addition, the model can be used to predict the retained γ-austenite in twelve alloys, containing ɛ-martensite, using the difference between the calculated M_{{S}}^{ɛ} and M_{{S}}^{α }.

Thermodynamics, Solubility, and Diffusivity of Oxygen in Titanium and Ti-Al Alloys

NASA Technical Reports Server (NTRS)

Mehrotra, Gopal M.

1992-01-01

Titanium aluminides and titanium aluminide-based composites are attractive candidate materials for high-temperature structural applications. As these materials may be exposed to oxidizing environments durine their use at elevated temperatures, it is essential that they possess a good oxidation resistance. Previous studies have shown that the oxidation resistance of Al-rich alloys in the Ti-Al system is superior to that of the Ti-rich alloys. The scales formed on the surface of the Al-rich and Ti-rich alloys have been reported to be predominantly Al2O3 and TiO2, respectively. Since the relative stabilities of the oxides of Al and Ti at various temperatures and oxygen pressures can be assessed from their thermodynamic data, it is possible, With the help of thermodynamic calculations, to determine the compositions of the alloys which would form scales of Al2O3, TiO(x) or a ternary oxide such as TiAl2O5 during oxidation at a given temperature. The thermodynamic calculations require reliable activity data for the Ti-Al system. These data have not been determined for the entire composition and temperature range of interest. Using the data available in the literature, recently performed thermodynamic calculations and concluded that the stable oxide changed from TiO to Al2O3 in the existence region of the tial phase. In the case of titanium aluminide-based composites, another major concern is the mutual chemical compatibility of the matrix material with the reinforcement phase. Fibers of SiC, TiB2 and Al2O3 are currently being investigated for reinforcement of titanium aluminide matrices.

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

Yu, Dae Jung; Lee, Dong-Hun; Kim, Kihong

We study theoretically the linear mode conversion between electromagnetic waves and Langmuir waves in warm, stratified, and unmagnetized plasmas, using a numerically precise calculation based on the invariant imbedding method. We verify that the principle of reciprocity for the forward and backward mode conversion coefficients holds precisely regardless of temperature. We also find that the temperature dependence of the mode conversion coefficient is substantially stronger than that previously reported. Depending on the wave frequency and the incident angle, the mode conversion coefficient is found to increase or decrease with the increase of temperature.

Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

DOE PAGES

Sjostrom, Travis; Crockett, Scott

2015-09-02

The liquid regime equation of state of silicon dioxide SiO 2 is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing amore » new liquid regime equation of state table for SiO 2.« less

Modelling the temperature evolution of bone under high intensity focused ultrasound

NASA Astrophysics Data System (ADS)

ten Eikelder, H. M. M.; Bošnački, D.; Elevelt, A.; Donato, K.; Di Tullio, A.; Breuer, B. J. T.; van Wijk, J. H.; van Dijk, E. V. M.; Modena, D.; Yeo, S. Y.; Grüll, H.

2016-02-01

Magnetic resonance-guided high intensity focused ultrasound (MR-HIFU) has been clinically shown to be effective for palliative pain management in patients suffering from skeletal metastasis. The underlying mechanism is supposed to be periosteal denervation caused by ablative temperatures reached through ultrasound heating of the cortex. The challenge is exact temperature control during sonication as MR-based thermometry approaches for bone tissue are currently not available. Thus, in contrast to the MR-HIFU ablation of soft tissue, a thermometry feedback to the HIFU is lacking, and the treatment of bone metastasis is entirely based on temperature information acquired in the soft tissue adjacent to the bone surface. However, heating of the adjacent tissue depends on the exact sonication protocol and requires extensive modelling to estimate the actual temperature of the cortex. Here we develop a computational model to calculate the spatial temperature evolution in bone and the adjacent tissue during sonication. First, a ray-tracing technique is used to compute the heat production in each spatial point serving as a source term for the second part, where the actual temperature is calculated as a function of space and time by solving the Pennes bio-heat equation. Importantly, our model includes shear waves that arise at the bone interface as well as all geometrical considerations of transducer and bone geometry. The model was compared with a theoretical approach based on the far field approximation and an MR-HIFU experiment using a bone phantom. Furthermore, we investigated the contribution of shear waves to the heat production and resulting temperatures in bone. The temperature evolution predicted by our model was in accordance with the far field approximation and agreed well with the experimental data obtained in phantoms. Our model allows the simulation of the HIFU treatments of bone metastasis in patients and can be extended to a planning tool prior to MR-HIFU treatments.

Equation of state of solid, liquid and gaseous tantalum from first principles

DOE PAGES

Miljacic, Ljubomir; Demers, Steven; Hong, Qi-Jun; ...

2015-09-18

Here, we present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å 3/atom, temperature as high as 20000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very lowmore » density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.« less

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.

Real-time aerodynamic heating and surface temperature calculations for hypersonic flight simulation

NASA Technical Reports Server (NTRS)

Quinn, Robert D.; Gong, Leslie

1990-01-01

A real-time heating algorithm was derived and installed on the Ames Research Center Dryden Flight Research Facility real-time flight simulator. This program can calculate two- and three-dimensional stagnation point surface heating rates and surface temperatures. The two-dimensional calculations can be made with or without leading-edge sweep. In addition, upper and lower surface heating rates and surface temperatures for flat plates, wedges, and cones can be calculated. Laminar or turbulent heating can be calculated, with boundary-layer transition made a function of free-stream Reynolds number and free-stream Mach number. Real-time heating rates and surface temperatures calculated for a generic hypersonic vehicle are presented and compared with more exact values computed by a batch aeroheating program. As these comparisons show, the heating algorithm used on the flight simulator calculates surface heating rates and temperatures well within the accuracy required to evaluate flight profiles for acceptable heating trajectories.

Wind effect on PV module temperature: Analysis of different techniques for an accurate estimation.

NASA Astrophysics Data System (ADS)

Schwingshackl, Clemens; Petitta, Marcello; Ernst Wagner, Jochen; Belluardo, Giorgio; Moser, David; Castelli, Mariapina; Zebisch, Marc; Tetzlaff, Anke

2013-04-01

In this abstract a study on the influence of wind to model the PV module temperature is presented. This study is carried out in the framework of the PV-Alps INTERREG project in which the potential of different photovoltaic technologies is analysed for alpine regions. The PV module temperature depends on different parameters, such as ambient temperature, irradiance, wind speed and PV technology [1]. In most models, a very simple approach is used, where the PV module temperature is calculated from NOCT (nominal operating cell temperature), ambient temperature and irradiance alone [2]. In this study the influence of wind speed on the PV module temperature was investigated. First, different approaches suggested by various authors were tested [1], [2], [3], [4], [5]. For our analysis, temperature, irradiance and wind data from a PV test facility at the airport Bolzano (South Tyrol, Italy) from the EURAC Institute of Renewable Energies were used. The PV module temperature was calculated with different models and compared to the measured PV module temperature at the single panels. The best results were achieved with the approach suggested by Skoplaki et al. [1]. Preliminary results indicate that for all PV technologies which were tested (monocrystalline, amorphous, microcrystalline and polycrystalline silicon and cadmium telluride), modelled and measured PV module temperatures show a higher agreement (RMSE about 3-4 K) compared to standard approaches in which wind is not considered. For further investigation the in-situ measured wind velocities were replaced with wind data from numerical weather forecast models (ECMWF, reanalysis fields). Our results show that the PV module temperature calculated with wind data from ECMWF is still in very good agreement with the measured one (R² > 0.9 for all technologies). Compared to the previous analysis, we find comparable mean values and an increasing standard deviation. These results open a promising approach for PV module temperature estimation using meteorological parameters. References: [1] Skoplaki, E. et al., 2008: A simple correlation for the operating temperature of photovoltaic modules of arbitrary mounting, Solar Energy Materials & Solar Cells 92, 1393-1402 [2] Skoplaki, E. et al., 2008: Operating temperature of photovoltaic modules: A survey of pertinent correlations, Renewable Energy 34, 23-29 [3] Koehl, M. et al., 2011: Modeling of the nominal operating cell temperature based on outdoor weathering, Solar Energy Materials & Solar Cells 95, 1638-1646 [4] Mattei, M. et al., 2005: Calculation of the polycrystalline PV module temperature using a simple method of energy balance, Renewable Energy 31, 553-567 [5] Kurtz, S. et al.: Evaluation of high-temperature exposure of rack-mounted photovoltaic modules

A theoretical model of grain boundary self-diffusion in metals with phase transitions (case study into titanium and zirconium)

NASA Astrophysics Data System (ADS)

Semenycheva, Alexandra V.; Chuvil'deev, Vladimir N.; Nokhrin, Aleksey V.

2018-05-01

The paper offers a model describing the process of grain boundary self-diffusion in metals with phase transitions in the solid state. The model is based on ideas and approaches found in the theory of non-equilibrium grain boundaries. The range of application of basic relations contained in this theory is shown to expand, as they can be used to calculate the parameters of grain boundary self-diffusion in high-temperature and low-temperature phases of metals with a phase transition. The model constructed is used to calculate grain boundary self-diffusion activation energy in titanium and zirconium and an explanation is provided as to their abnormally low values in the low-temperature phase. The values of grain boundary self-diffusion activation energy are in good agreement with the experiment.

Application of ATHLET/DYN3D coupled codes system for fast liquid metal cooled reactor steady state simulation

NASA Astrophysics Data System (ADS)

Ivanov, V.; Samokhin, A.; Danicheva, I.; Khrennikov, N.; Bouscuet, J.; Velkov, K.; Pasichnyk, I.

2017-01-01

In this paper the approaches used for developing of the BN-800 reactor test model and for validation of coupled neutron-physic and thermohydraulic calculations are described. Coupled codes ATHLET 3.0 (code for thermohydraulic calculations of reactor transients) and DYN3D (3-dimensional code of neutron kinetics) are used for calculations. The main calculation results of reactor steady state condition are provided. 3-D model used for neutron calculations was developed for start reactor BN-800 load. The homogeneous approach is used for description of reactor assemblies. Along with main simplifications, the main reactor BN-800 core zones are described (LEZ, MEZ, HEZ, MOX, blankets). The 3D neutron physics calculations were provided with 28-group library, which is based on estimated nuclear data ENDF/B-7.0. Neutron SCALE code was used for preparation of group constants. Nodalization hydraulic model has boundary conditions by coolant mass-flow rate for core inlet part, by pressure and enthalpy for core outlet part, which can be chosen depending on reactor state. Core inlet and outlet temperatures were chosen according to reactor nominal state. The coolant mass flow rate profiling through the core is based on reactor power distribution. The test thermohydraulic calculations made with using of developed model showed acceptable results in coolant mass flow rate distribution through the reactor core and in axial temperature and pressure distribution. The developed model will be upgraded in future for different transient analysis in metal-cooled fast reactors of BN type including reactivity transients (control rods withdrawal, stop of the main circulation pump, etc.).

Qualification of APOLLO2 BWR calculation scheme on the BASALA mock-up

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

Vaglio-Gaudard, C.; Santamarina, A.; Sargeni, A.

2006-07-01

A new neutronic APOLLO2/MOC/SHEM/CEA2005 calculation scheme for BWR applications has been developed by the French 'Commissariat a l'Energie Atomique'. This scheme is based on the latest calculation methodology (accurate mutual and self-shielding formalism, MOC treatment of the transport equation) and the recent JEFF3.1 nuclear data library. This paper presents the experimental validation of this new calculation scheme on the BASALA BWR mock-up The BASALA programme is devoted to the measurements of the physical parameters of high moderation 100% MOX BWR cores, in hot and cold conditions. The experimental validation of the calculation scheme deals with core reactivity, fission rate maps,more » reactivity worth of void and absorbers (cruciform control blades and Gd pins), as well as temperature coefficient. Results of the analysis using APOLLO2/MOC/SHEM/CEA2005 show an overestimation of the core reactivity by 600 pcm for BASALA-Hot and 750 pcm for BASALA-Cold. Reactivity worth of gadolinium poison pins and hafnium or B{sub 4}C control blades are predicted by APOLLO2 calculation within 2% accuracy. Furthermore, the radial power map is well predicted for every core configuration, including Void configuration and Hf / B{sub 4}C configurations: fission rates in the central assembly are calculated within the {+-}2% experimental uncertainty for the reference cores. The C/E bias on the isothermal Moderator Temperature Coefficient, using the CEA2005 library based on JEFF3.1 file, amounts to -1.7{+-}03 pcm/ deg. C on the range 10 deg. C-80 deg. C. (authors)« less

Electronic, magnetic properties and phase diagrams of system with Fe4N compound: An ab initio calculations and Monte Carlo study

NASA Astrophysics Data System (ADS)

Masrour, R.; Jabar, A.; Hlil, E. K.

2018-05-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate the electronic and magnetic properties of the Fe4N compound. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between Fe(I) and Fe(II) in Fe4N compound. We have used the obtained data from abinitio calculations as an input in Monte Carlo simulation to calculate the magnetic properties of this compounds such as the ground state phase diagrams, total and partial magnetization of Fe(I) and Fe(II) as well as the transition temperatures are computed. The variation of magnetization with the crystal field are also studied. The magnetic hysteresis cycle of the same Fe4N compound are determined for different values of temperatures and crystal field values. The two-step hysteresis loop are evidenced, which is typical for Fe4N structure. The ferromagnetic and superparamagnetic phase is observed as well.

Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

NASA Astrophysics Data System (ADS)

Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

2015-11-01

Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

An experimental study for a miniature Stirling refrigerator

NASA Technical Reports Server (NTRS)

Li, S.; Chen, G.; Huang, Z.; Zhang, F.; Cui, C.; Li, J.

1985-01-01

Experimental results of a miniature two-stage Stirling cryocooler are introduced. The influence of filling gas pressure and refrigeration temperature on the refrigerating capacity along with the relationship between parameters was measured. The valley pressure corresponding to the lowest refrigeration temperature and the cooldown time versus operating pressure are discussed. The coefficient of performance and thermodynamic efficiency of the cryocooler are calculated based on experimental data.

Viscosity of TiO2-FeO-Ti2O3-SiO2-MgO-CaO-Al2O3 for High-Titania Slag Smelting Process

NASA Astrophysics Data System (ADS)

Hu, Kai; Lv, Xuewei; Li, Shengping; Lv, Wei; Song, Bing; Han, Kexi

2018-05-01

The present study demonstrates the dependence of viscosity on chemical composition and temperature of high-titania slag, a very important raw material for producing titanium dioxide. The results indicated that completely molten high-titania slag exhibits a viscosity of less than 1 dPa s with negligible dependence on temperature. However, it increases dramatically with decreasing temperature slightly below the critical temperature, i.e., the solidus temperature of the slag. Above the critical temperature, the slag samples displayed the same order of viscosity at 0.6 dPa s, regardless of their compositional variation. However, the FeO, CaO, and MgO were confirmed to decrease viscosity, while SiO2 and Ti2O3 increase it. The apparent activation energy for viscosity-temperature relation and liquidus temperature based on experiments and thermodynamic calculations are also presented. Conclusively, the critical temperatures of the slags are on average 15 K below their corresponding calculated liquidus temperatures. The increase in FeO content was found to considerably lower the critical temperature, while the increase in both Ti2O3 and TiO2 contents increases it. The main phases of the slag in solid state, as indicated by X-ray diffraction, are (Fe, Mg) x Ti y O5 (x + y = 3, pseudobrookite) and rutile.

Studies on time of death estimation in the early post mortem period -- application of a method based on eyeball temperature measurement to human bodies.

PubMed

Kaliszan, Michał

2013-09-01

This paper presents a verification of the thermodynamic model allowing an estimation of the time of death (TOD) by calculating the post mortem interval (PMI) based on a single eyeball temperature measurement at the death scene. The study was performed on 30 cases with known PMI, ranging from 1h 35min to 5h 15min, using pin probes connected to a high precision electronic thermometer (Dostmann-electronic). The measured eye temperatures ranged from 20.2 to 33.1°C. Rectal temperature was measured at the same time and ranged from 32.8 to 37.4°C. Ambient temperatures which ranged from -1 to 24°C, environmental conditions (still air to light wind) and the amount of hair on the head were also recorded every time. PMI was calculated using a formula based on Newton's law of cooling, previously derived and successfully tested in comprehensive studies on pigs and a few human cases. Thanks to both the significantly faster post mortem decrease of eye temperature and a residual or nonexistent plateau effect in the eye, as well as practically no influence of body mass, TOD in the human death cases could be estimated with good accuracy. The highest TOD estimation error during the post mortem intervals up to around 5h was 1h 16min, 1h 14min and 1h 03min, respectively in three cases among 30, while for the remaining 27 cases it was not more than 47min. The mean error for all 30 cases was ±31min. All that indicates that the proposed method is of quite good precision in the early post mortem period, with an accuracy of ±1h for a 95% confidence interval. On the basis of the presented method, TOD can be also calculated at the death scene with the use of a proposed portable electronic device (TOD-meter). Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Climatology and trends of mesospheric (58-90) temperatures based upon 1982-1986 SME limb scattering profiles

NASA Technical Reports Server (NTRS)

Clancy, R. Todd; Rusch, David W.

1989-01-01

Atmospheric temperature profiles for the altitude range 58-90 km were calculated using data on global UV limb radiances from the SME satellite. The major elements of this climatology include a high vertical resolution (about 4 km) and the coverage of the 70-90 km altitude region. The analysis of this extensive data set provides a global definition of mesospheric-lower thermospheric temperature trends over the 1982-1986 period. The observations suggest a pattern of 1-2 K/year decreases in temperatures at 80-90-km altitudes accompanied by 0.5-1.5 K/year increases in temperatures at 65-80-km altitudes.

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.

TEA: A Code Calculating Thermochemical Equilibrium Abundances

NASA Astrophysics Data System (ADS)

Blecic, Jasmina; Harrington, Joseph; Bowman, M. Oliver

2016-07-01

We present an open-source Thermochemical Equilibrium Abundances (TEA) code that calculates the abundances of gaseous molecular species. The code is based on the methodology of White et al. and Eriksson. It applies Gibbs free-energy minimization using an iterative, Lagrangian optimization scheme. Given elemental abundances, TEA calculates molecular abundances for a particular temperature and pressure or a list of temperature-pressure pairs. We tested the code against the method of Burrows & Sharp, the free thermochemical equilibrium code Chemical Equilibrium with Applications (CEA), and the example given by Burrows & Sharp. Using their thermodynamic data, TEA reproduces their final abundances, but with higher precision. We also applied the TEA abundance calculations to models of several hot-Jupiter exoplanets, producing expected results. TEA is written in Python in a modular format. There is a start guide, a user manual, and a code document in addition to this theory paper. TEA is available under a reproducible-research, open-source license via https://github.com/dzesmin/TEA.

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1984-01-01

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Investigation of oxygen self-diffusion in PuO 2 by combining molecular dynamics with thermodynamic calculations

DOE PAGES

Saltas, V.; Chroneos, A.; Cooper, Michael William D.; ...

2016-01-01

In the present work, the defect properties of oxygen self-diffusion in PuO 2 are investigated over a wide temperature (300–1900 K) and pressure (0–10 GPa) range, by combining molecular dynamics simulations and thermodynamic calculations. Based on the well-established cBΩ thermodynamic model which connects the activation Gibbs free energy of diffusion with the bulk elastic and expansion properties, various point defect parameters such as activation enthalpy, activation entropy, and activation volume were calculated as a function of T and P. Molecular dynamics calculations provided the necessary bulk properties for the proper implementation of the thermodynamic model, in the lack of anymore » relevant experimental data. The estimated compressibility and the thermal expansion coefficient of activation volume are found to be more than one order of magnitude greater than the corresponding values of the bulk plutonia. As a result, the diffusion mechanism is discussed in the context of the temperature and pressure dependence of the activation volume.« less

Experimental and computational prediction of glass transition temperature of drugs.

PubMed

Alzghoul, Ahmad; Alhalaweh, Amjad; Mahlin, Denny; Bergström, Christel A S

2014-12-22

Glass transition temperature (Tg) is an important inherent property of an amorphous solid material which is usually determined experimentally. In this study, the relation between Tg and melting temperature (Tm) was evaluated using a data set of 71 structurally diverse druglike compounds. Further, in silico models for prediction of Tg were developed based on calculated molecular descriptors and linear (multilinear regression, partial least-squares, principal component regression) and nonlinear (neural network, support vector regression) modeling techniques. The models based on Tm predicted Tg with an RMSE of 19.5 K for the test set. Among the five computational models developed herein the support vector regression gave the best result with RMSE of 18.7 K for the test set using only four chemical descriptors. Hence, two different models that predict Tg of drug-like molecules with high accuracy were developed. If Tm is available, a simple linear regression can be used to predict Tg. However, the results also suggest that support vector regression and calculated molecular descriptors can predict Tg with equal accuracy, already before compound synthesis.

ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K

NASA Astrophysics Data System (ADS)

Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N.

2017-11-01

A variationally computed 28SiH4 rotation-vibration line list applicable for temperatures up to T = 1200 K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J = 42 in the wavenumber range 0-5000 cm-1 (wavelengths λ > 2 μm). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J = 6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol data base and the CDS data base.

Determination of the temperature distribution in a minichannel using ANSYS CFX and a procedure based on the Trefftz functions

NASA Astrophysics Data System (ADS)

Maciejewska, Beata; Błasiak, Sławomir; Piasecka, Magdalena

This work discusses the mathematical model for laminar-flow heat transfer in a minichannel. The boundary conditions in the form of temperature distributions on the outer sides of the channel walls were determined from experimental data. The data were collected from the experimental stand the essential part of which is a vertical minichannel 1.7 mm deep, 16 mm wide and 180 mm long, asymmetrically heated by a Haynes-230 alloy plate. Infrared thermography allowed determining temperature changes on the outer side of the minichannel walls. The problem was analysed numerically through either ANSYS CFX software or special calculation procedures based on the Finite Element Method and Trefftz functions in the thermal boundary layer. The Trefftz functions were used to construct the basis functions. Solutions to the governing differential equations were approximated with a linear combination of Trefftz-type basis functions. Unknown coefficients of the linear combination were calculated by minimising the functional. The results of the comparative analysis were represented in a graphical form and discussed.

Calculation of gas temperature at the outlet of the combustion chamber and in the air-gas channel of a gas-turbine unit by data of acceptance tests in accordance with ISO

NASA Astrophysics Data System (ADS)

Kostyuk, A. G.; Karpunin, A. P.

2016-01-01

This article describes a high accuracy method enabling performance of the calculation of real values of the initial temperature of a gas turbine unit (GTU), i.e., the gas temperature at the outlet of the combustion chamber, in a situation where manufacturers do not disclose this information. The features of the definition of the initial temperature of the GTU according to ISO standards were analyzed. It is noted that the true temperatures for high-temperature GTUs is significantly higher than values determined according to ISO standards. A computational procedure for the determination of gas temperatures in the air-gas channel of the gas turbine and cooling air consumptions over blade rims is proposed. As starting equations, the heat balance equation and the flow mixing equation for the combustion chamber are assumed. Results of acceptance GTU tests according to ISO standards and statistical dependencies of required cooling air consumptions on the gas temperature and the blade metal are also used for calculations. An example of the calculation is given for one of the units. Using a developed computer program, the temperatures in the air-gas channel of certain GTUs are calculated, taking into account their design features. These calculations are performed on the previously published procedure for the detailed calculation of the cooled gas turbine subject to additional losses arising because of the presence of the cooling system. The accuracy of calculations by the computer program is confirmed by conducting verification calculations for the GTU of the Mitsubishi Comp. and comparing results with published data of the company. Calculation data for temperatures were compared with the experimental data and the characteristics of the GTU, and the error of the proposed method is estimated.

Comparison between the liquidus temperature and triple-point temperature of tin realized by heat pulse-based melting

NASA Astrophysics Data System (ADS)

Joung, Wukchul; Pearce, Jonathan V.; Park, Jihye

2018-06-01

In this work, the consistency of the heat pulse-based melting technique, which was used to determine the liquidus temperature of tin, was examined by comparing the liquidus temperatures of tin at 101 325 Pa and at the vapour pressure of tin (i.e. the triple-point temperature), both of which were realized by heat pulse-based melting. Periodic square wave-type temperature steps with an amplitude of 0.7 °C were generated in the isothermal region of the pressure-controlled loop heat pipe, and the tin sample, having a segregated impurity distribution established by the prior outward slow freezing, was melted by application of the temperature step-based heat pulses. The triple-point temperature was found to be lower than the liquidus temperature of tin at 101 325 Pa by 3.23 mK with an expanded measurement uncertainty of 0.24 mK (i.e. a coverage factor of k  =  2), while the ideal temperature difference calculated from the ITS-90 given pressure coefficient (i.e. 3.3  ×  10‑8 K Pa‑1) is about 3.34 mK. The difference between the measured temperature difference and ideal temperature difference was attributed to the incomplete removal of the gases in the tin triple-point cell. Overall, these results further corroborated the notion that the heat pulse-based melting technique was shown to yield results consistent with the prescription of the ITS-90, and to be a reliable method in terms of the realization of the fixed-point temperatures.

Reentry heating analysis of space shuttle with comparison of flight data

NASA Technical Reports Server (NTRS)

Gong, L.; Quinn, R. D.; Ko, W. L.

1982-01-01

Surface heating rates and surface temperatures for a space shuttle reentry profile were calculated for two wing cross sections and one fuselage cross section. Heating rates and temperatures at 12 locations on the wing and 6 locations on the fuselage are presented. The heating on the lower wing was most severe, with peak temperatures reaching values of 1240 C for turbulent flow and 900 C for laminar flow. For the fuselage, the most severe heating occured on the lower glove surface where peak temperatures of 910 C and 700 C were calculated for turbulent flow and laminar flow, respectively. Aluminum structural temperatures were calculated using a finite difference thermal analyzer computer program, and the predicted temperatures are compared to measured flight data. Skin temperatures measured on the lower surface of the wing and bay 1 of the upper surface of the wing agreed best with temperatures calculated assuming laminar flow. The measured temperatures at bays two and four on the upper surface of the wing were in quite good agreement with the temperatures calculated assuming separated flow. The measured temperatures on the lower forward spar cap of bay four were in good agreement with values predicted assuming laminar flow.

Calculation of Ceramic Phase Diagrams

DTIC Science & Technology

1979-11-30

Recent examples of the use of data bases and computer techniques in solw~ng problems associated with: in-situ formation of columbium, nickel and...examples of the use of data bases and computer techniques in solving problems associated with: in-situ formation of columbium, nickel and cobalt based...covers processing of in-situ eutectic composite formation in columbium, nickel and cobalt base superalloys, sigma phase formation in high temperature

4-d magnetism: Electronic structure and magnetism of some Mo-based alloys

NASA Astrophysics Data System (ADS)

Liu, Yong; Bose, S. K.; Kudrnovský, J.

2017-02-01

We report results of a first-principles density-functional study of alloys of the 4 d -element Mo with group IV elements Si, Ge and Sn in zinc blende (ZB) and rock salt (RS) structures. The study was motivated by a similar study of ours based on the 4 d -element Tc, which showed the presence of half-metallic states with integer magnetic moment (1μB) per formula unit in TcX (X=C, Si, Ge) alloys. The calculated Curie temperatures for the ferromagnetic (FM) phases were low, around or less than 300 K. Searching for the possibility of 4 d -based alloys with higher Curie temperatures we have carried out the study involving the elements Mo, Ru and Rh. Among these the most promising case appears to be that involving the element Mo. Among the MoX (X=Si, Ge, Sn) alloys in ZB and RS structures, both MoGe and MoSn in ZB structures are found to possess an integer magnetic moment of 2μB per formula unit. ZB MoSn can be classified as a marginal/weak half-metal or a spin gapless semiconductor, while ZB MoGe would be best described as a gapless magnetic semiconductor. The calculated Curie temperatures are in the range 300-700 K. Considering the theoretical uncertainty in the band gaps due not only to the treatment of exchange and correlation effects, but density functional theory itself, these classifications may change somewhat, but both merit investigation from the viewpoint of potential spintronic application. Based on their higher Curie temperatures, Mo-based alloys would serve such purpose better than the previously reported Tc-based ones.

Calculating Correlated Color Temperatures Across the Entire Gamut of Daylight and Skylight Chromaticities

DTIC Science & Technology

1999-09-20

c o i b f t c c c c w n c s p t s Calculating correlated color temperatures across the entire gamut of daylight and skylight chromaticities Javier...temperature ~CCT!, yet existing equations for calculating CCT from chromaticity coordinates span only part of this range. To improve both the gamut and accuracy...00-1999 to 00-00-1999 4. TITLE AND SUBTITLE Calculating correlated color temperatures across the entire gamut of daylight and skylight

Thermodynamic properties and transport coefficients of a two-temperature polytetrafluoroethylene vapor plasma for ablation-controlled discharge applications

NASA Astrophysics Data System (ADS)

Wang, Haiyan; Wang, Weizong; Yan, Joseph D.; Qi, Haiyang; Geng, Jinyue; Wu, Yaowu

2017-10-01

Ablation-controlled plasmas have been used in a range of technical applications where local thermodynamic equilibrium (LTE) is often violated near the wall due to the strong cooling effect caused by the ablation of wall materials. The thermodynamic and transport properties of ablated polytetrafluoroethylene (PTFE) vapor, which determine the flowing plasma behavior in such applications, are calculated based on a two-temperature model at atmospheric pressure. To our knowledge, no data for PTFE have been reported in the literature. The species composition and thermodynamic properties are numerically determined using the two-temperature Saha equation and the Guldberg-Waage equation according to van de Sanden et al’s derivation. The transport coefficients, including viscosity, thermal conductivity and electrical conductivity, are calculated with the most recent collision interaction potentials using Devoto’s electron and heavy-particle decoupling approach but expanded to the third-order approximation (second-order for viscosity) in the frame of the Chapman-Enskog method. Results are computed for different degrees of thermal non-equilibrium, i.e. the ratio of electron to heavy-particle temperatures, from 1 to 10, with electron temperature ranging from 300 to 40 000 K. Plasma transport properties in the LTE state obtained from the present work are compared with existing published results and the causes for the discrepancy analyzed. The two-temperature plasma properties calculated in the present work enable the modeling of wall ablation-controlled plasma processes.

Surface entropy of liquids via a direct Monte Carlo approach - Application to liquid Si

NASA Technical Reports Server (NTRS)

Wang, Z. Q.; Stroud, D.

1990-01-01

Two methods are presented for a direct Monte Carlo evaluation of the surface entropy S(s) of a liquid interacting by specified, volume-independent potentials. The first method is based on an application of the approach of Ferrenberg and Swendsen (1988, 1989) to Monte Carlo simulations at two different temperatures; it gives much more reliable results for S(s) in liquid Si than previous calculations based on numerical differentiation. The second method expresses the surface entropy directly as a canonical average at fixed temperature.

Monte Carlo Analysis of the Battery-Type High Temperature Gas Cooled Reactor

NASA Astrophysics Data System (ADS)

Grodzki, Marcin; Darnowski, Piotr; Niewiński, Grzegorz

2017-12-01

The paper presents a neutronic analysis of the battery-type 20 MWth high-temperature gas cooled reactor. The developed reactor model is based on the publicly available data being an `early design' variant of the U-battery. The investigated core is a battery type small modular reactor, graphite moderated, uranium fueled, prismatic, helium cooled high-temperature gas cooled reactor with graphite reflector. The two core alternative designs were investigated. The first has a central reflector and 30×4 prismatic fuel blocks and the second has no central reflector and 37×4 blocks. The SERPENT Monte Carlo reactor physics computer code, with ENDF and JEFF nuclear data libraries, was applied. Several nuclear design static criticality calculations were performed and compared with available reference results. The analysis covered the single assembly models and full core simulations for two geometry models: homogenous and heterogenous (explicit). A sensitivity analysis of the reflector graphite density was performed. An acceptable agreement between calculations and reference design was obtained. All calculations were performed for the fresh core state.

Suitability of the echo-time-shift method as laboratory standard for thermal ultrasound dosimetry

NASA Astrophysics Data System (ADS)

Fuhrmann, Tina; Georg, Olga; Haller, Julian; Jenderka, Klaus-Vitold

2017-03-01

Ultrasound therapy is a promising, non-invasive application with potential to significantly improve cancer therapies like surgery, viro- or immunotherapy. This therapy needs faster, cheaper and more easy-to-handle quality assurance tools for therapy devices as well as possibilities to verify treatment plans and for dosimetry. This limits comparability and safety of treatments. Accurate spatial and temporal temperature maps could be used to overcome these shortcomings. In this contribution first results of suitability and accuracy investigations of the echo-time-shift method for two-dimensional temperature mapping during and after sonication are presented. The analysis methods used to calculate time-shifts were a discrete frame-to-frame and a discrete frame-to-base-frame algorithm as well as a sigmoid fit for temperature calculation. In the future accuracy could be significantly enhanced by using continuous methods for time-shift calculation. Further improvements can be achieved by improving filtering algorithms and interpolation of sampled diagnostic ultrasound data. It might be a comparatively accurate, fast and affordable method for laboratory and clinical quality control.

Calculation of the critical temperature of a dilute Bose gas in the Bogoliubov approximation

NASA Astrophysics Data System (ADS)

Napiórkowski, M.; Reuvers, R.; Solovej, J. P.

2018-01-01

Following an earlier calculation in 3D, we calculate the 2D critical temperature of a dilute, translation-invariant Bose gas using a variational formulation of the Bogoliubov approximation introduced by Critchley and Solomon in 1976. This provides the first analytical calculation of the Kosterlitz-Thouless transition temperature that includes the constant in the logarithm.

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

High temperature range recuperator. Phase I: materials selection, design optimization, evaluation and thermal testing. Final report, April 1977-May 1978

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

Power, D V

1978-06-01

Initial efforts to develop, test, and evaluate counterflow recuperator designs are reported for the High Temperature Range Recuperator project. Potential materials to withstand glass furnace exhaust environments at temperatures up to 2800/sup 0/F were evaluated on the bases of material properties, fabrication capability, and relative performance in the flue environment of a day tank glass furnace. Polycrystalline alumina (Vistal), reaction sintered silicon carbide (KT and NC 430), chemically vapor deposited silicon carbide (CVD) and sintered alpha silicon carbide proved most satisfactory in the material temperature range of 2300/sup 0/F to 2800/sup 0/F. Relatively pure alumina (AD 998 and AD 94),more » mullite and cordierite were most satisfactory in the material temperature range of 1700/sup 0/F to 2300/sup 0/F. Recuperator designs were evaluated on the bases of cold air flow tests on laboratory models, fabricability, and calculated thermomechanical stress under expected operating conditions. Material strengths are shown to be greater than expected stresses by factors ranging from 2.6 for KT silicon carbide to 16 for cordierite. Recuperator test sections were fabricated from KT silicon carbide and subjected to thermal stress conditions in excess of twice the expected operating conditions with no deterioration or failure evident. A test section was subjected to the thermal shock of instant transfer between room temperature and a 2000/sup 0/F furnace without damage. Economic analysis based on calculated heat transfer indicates a recuperator system of this design and using currently available materials would have a payback period of 2.3 years.« less

Measurement and Analysis of the Temperature Gradient of Blackbody Cavities, for Use in Radiation Thermometry

NASA Astrophysics Data System (ADS)

De Lucas, Javier; Segovia, José Juan

2018-05-01

Blackbody cavities are the standard radiation sources widely used in the fields of radiometry and radiation thermometry. Its effective emissivity and uncertainty depend to a large extent on the temperature gradient. An experimental procedure based on the radiometric method for measuring the gradient is followed. Results are applied to particular blackbody configurations where gradients can be thermometrically estimated by contact thermometers and where the relationship between both basic methods can be established. The proposed procedure may be applied to commercial blackbodies if they are modified allowing secondary contact temperature measurement. In addition, the established systematic may be incorporated as part of the actions for quality assurance in routine calibrations of radiation thermometers, by using the secondary contact temperature measurement for detecting departures from the real radiometrically obtained gradient and the effect on the uncertainty. On the other hand, a theoretical model is proposed to evaluate the effect of temperature variations on effective emissivity and associated uncertainty. This model is based on a gradient sample chosen following plausible criteria. The model is consistent with the Monte Carlo method for calculating the uncertainty of effective emissivity and complements others published in the literature where uncertainty is calculated taking into account only geometrical variables and intrinsic emissivity. The mathematical model and experimental procedure are applied and validated using a commercial type three-zone furnace, with a blackbody cavity modified to enable a secondary contact temperature measurement, in the range between 400 °C and 1000 °C.

Infrared characteristics and flow field of the exhaust plume outside twin engine nozzle

NASA Astrophysics Data System (ADS)

Feng, Yun-song

2016-01-01

For mastery of infrared radiation characteristics and flow field of exhaust plume of twin engine nozzles, first, a physical model of the double rectangular nozzles is established with the Gambit, and the mathematical model of flow field is determined. Secondly, software Fluent6.3 is used to simulated the 3-D exterior flow field of the twin engine nozzles, and the datum of flow field, such as temperature, pressure and density, are obtained. Finally, based on the plume temperature, the exhaust plume space is divided. The exhaust plume is equivalent to a gray-body. A calculating model of the plume infrared radiation is established, and the plume infrared radiation characteristics are calculated by the software MATLAB, then the spatial distribution curves are drawn. The result improves that with the height increasing the temperature, press and infrared radiant intensity diminish. Compared with engine afterburning condition, temperature and infrared radiant intensity increases and press has no obvious change.

Sn–Ag–Cu nanosolders: Melting behavior and phase diagram prediction in the Sn-rich corner of the ternary system

PubMed Central

Roshanghias, Ali; Vrestal, Jan; Yakymovych, Andriy; Richter, Klaus W.; Ipser, Herbert

2015-01-01

Melting temperatures of Sn–Ag–Cu (SAC) alloys in the Sn-rich corner are of interest for lead-free soldering. At the same time, nanoparticle solders with depressed melting temperatures close to the Sn–Pb eutectic temperature have received increasing attention. Recently, the phase stability of nanoparticles has been the subject of plenty of theoretical and empirical investigations. In the present study, SAC nanoparticles of various sizes have been synthesized via chemical reduction and the size dependent melting point depression of these particles has been specified experimentally. The liquidus projection in the Sn-rich corner of the ternary SAC system has also been calculated as a function of particle size, based on the CALPHAD-approach. The calculated melting temperatures were compared with those obtained experimentally and with values reported in the literature, which revealed good agreement. The model also predicts that with decreasing particle size, the eutectic composition shifts towards the Sn-rich corner. PMID:26082567

Efficiency for preforming molecules from mixtures of light Fermi and heavy Bose atoms in optical lattices: The strong-coupling-expansion method

NASA Astrophysics Data System (ADS)

Hu, Anzi; Freericks, J. K.; Maśka, M. M.; Williams, C. J.

2011-04-01

We discuss the application of a strong-coupling expansion (perturbation theory in the hopping) for studying light-Fermi-heavy-Bose (like K40-Rb87) mixtures in optical lattices. We use the strong-coupling method to evaluate the efficiency for preforming molecules, the entropy per particle, and the thermal fluctuations. We show that within the strong interaction regime (and at high temperature), the strong-coupling expansion is an economical way to study this problem. In some cases, it remains valid even down to low temperatures. Because the computational effort is minimal, the strong-coupling approach allows us to work with much larger system sizes, where boundary effects can be eliminated, which is particularly important at higher temperatures. Since the strong-coupling approach is so efficient and accurate, it allows one to rapidly scan through parameter space in order to optimize the preforming of molecules on a lattice (by choosing the lattice depth and interspecies attraction). Based on the strong-coupling calculations, we test the thermometry scheme based on the fluctuation-dissipation theorem and find the scheme gives accurate temperature estimation even at very low temperature. We believe this approach and the calculation results will be useful in the design of the next generation of experiments and will hopefully lead to the ability to form dipolar matter in the quantum degenerate regime.

Modeling the thermal unfolding 2DIR spectra of a β-hairpin peptide based on the implicit solvent MD simulation.

PubMed

Wu, Tianmin; Yang, Lijiang; Zhang, Ruiting; Shao, Qiang; Zhuang, Wei

2013-07-25

We simulated the equilibrium isotope-edited FTIR and 2DIR spectra of a β-hairpin peptide trpzip2 at a series of temperatures. The simulation was based on the configuration distributions generated using the GB(OBC) implicit solvent model and the integrated tempering sampling (ITS) technique. A soaking procedure was adapted to generate the peptide in explicit solvent configurations for the spectroscopy calculations. The nonlinear exciton propagation (NEP) method was then used to calculate the spectra. Agreeing with the experiments, the intensities and ellipticities of the isotope-shifted peaks in our simulated signals have the site-specific temperature dependences, which suggest the inhomogeneous local thermal stabilities along the peptide chain. Our simulation thus proposes a cost-effective means to understand a peptide's conformational change and related IR spectra across its thermal unfolding transition.

New force field for molecular simulation of guanidinium-based ionic liquids.

PubMed

Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian

2006-06-22

An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N,N,N',N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include (1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and (2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics (MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions (RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs.

Electronic and thermodynamic properties of α-Pu2O3

NASA Astrophysics Data System (ADS)

Lu, Yong; Yang, Yu; Zheng, Fawei; Zhang, Ping

2014-08-01

Based on density functional theory+U calculations and the quasi-annealing simulation method, we obtain the ground electronic state for α-Pu2O3 and present its phonon dispersion curves as well as various thermodynamic properties, which have seldom been theoretically studied because of the huge unit cell. We find that the Pu-O chemical bonding is weaker in α-Pu2O3 than in fluorite PuO2, and subsequently a frequency gap appears between oxygen and plutonium vibration density of states. Based on the calculated Helmholtz free energies at different temperatures, we further study the reaction energies for Pu oxidation, PuO2 reduction, and transformation between PuO2 and α-Pu2O3. Our reaction energy results are in agreements with available experiment. And it is revealed that high temperature and insufficient oxygen environment are in favor of the formation of α-Pu2O3.

Localized Multi-Model Extremes Metrics for the Fourth National Climate Assessment

NASA Astrophysics Data System (ADS)

Thompson, T. R.; Kunkel, K.; Stevens, L. E.; Easterling, D. R.; Biard, J.; Sun, L.

2017-12-01

We have performed localized analysis of scenario-based datasets for the Fourth National Climate Assessment (NCA4). These datasets include CMIP5-based Localized Constructed Analogs (LOCA) downscaled simulations at daily temporal resolution and 1/16th-degree spatial resolution. Over 45 temperature and precipitation extremes metrics have been processed using LOCA data, including threshold, percentile, and degree-days calculations. The localized analysis calculates trends in the temperature and precipitation extremes metrics for relatively small regions such as counties, metropolitan areas, climate zones, administrative areas, or economic zones. For NCA4, we are currently addressing metropolitan areas as defined by U.S. Census Bureau Metropolitan Statistical Areas. Such localized analysis provides essential information for adaptation planning at scales relevant to local planning agencies and businesses. Nearly 30 such regions have been analyzed to date. Each locale is defined by a closed polygon that is used to extract LOCA-based extremes metrics specific to the area. For each metric, single-model data at each LOCA grid location are first averaged over several 30-year historical and future periods. Then, for each metric, the spatial average across the region is calculated using model weights based on both model independence and reproducibility of current climate conditions. The range of single-model results is also captured on the same localized basis, and then combined with the weighted ensemble average for each region and each metric. For example, Boston-area cooling degree days and maximum daily temperature is shown below for RCP8.5 (red) and RCP4.5 (blue) scenarios. We also discuss inter-regional comparison of these metrics, as well as their relevance to risk analysis for adaptation planning.

Comments on "Modified wind chill temperatures determined by a whole body thermoregulation model and human-based convective coefficients" by Ben Shabat, Shitzer and Fiala (2013) and "Facial convective heat exchange coefficients in cold and windy environments estimated from human experiments" by Ben Shabat and Shitzer (2012)

NASA Astrophysics Data System (ADS)

Osczevski, Randall J.

2014-08-01

Ben Shabat et al. (Int J Biometeorol 56(4):639-51, 2013) present revised charts for wind chill equivalent temperatures (WCET) and facial skin temperatures (FST) that differ significantly from currently accepted charts. They credit these differences to their more sophisticated calculation model and to the human-based equation that it used for finding the convective heat transfer coefficient (Ben Shabat and Shitzer, Int J Biometeorol 56:639-651, 2012). Because a version of the simple model that was used to create the current charts accurately reproduces their results when it uses the human-based equation, the differences that they found must be entirely due to this equation. In deriving it, Ben Shabat and Shitzer assumed that all of the heat transfer from the surface of their cylindrical model was due to forced convection alone. Because several modes of heat transfer were occurring in the human experiments they were attempting to simulate, notably radiation, their coefficients are actually total external heat transfer coefficients, not purely convective ones, as the calculation models assume. Data from the one human experiment that used heat flux sensors supports this conclusion and exposes the hazard of using a numerical model with several adjustable parameters that cannot be measured. Because the human-based equation is faulty, the values in the proposed charts are not correct. The equation that Ben Shabat et al. (Int J Biometeorol 56(4):639-51, 2013) propose to calculate WCET should not be used.

Origin of spin reorientation transitions in antiferromagnetic MnPt-based alloys

NASA Astrophysics Data System (ADS)

Chang, P.-H.; Zhuravlev, I. A.; Belashchenko, K. D.

2018-04-01

Antiferromagnetic MnPt exhibits a spin reorientation transition (SRT) as a function of temperature, and off-stoichiometric Mn-Pt alloys also display SRTs as a function of concentration. The magnetocrystalline anisotropy in these alloys is studied using first-principles calculations based on the coherent potential approximation and the disordered local moment method. The anisotropy is fairly small and sensitive to the variations in composition and temperature due to the cancellation of large contributions from different parts of the Brillouin zone. Concentration and temperature-driven SRTs are found in reasonable agreement with experimental data. Contributions from specific band-structure features are identified and used to explain the origin of the SRTs.

Calcic amphibole thermobarometry in metamorphic and igneous rocks: New calibrations based on plagioclase/amphibole Al-Si partitioning and amphibole/liquid Mg partitioning

NASA Astrophysics Data System (ADS)

Molina, J. F.; Moreno, J. A.; Castro, A.; Rodríguez, C.; Fershtater, G. B.

2015-09-01

Dependencies of plagioclase/amphibole Al-Si partitioning, DAl/Siplg/amp, and amphibole/liquid Mg partitioning, DMgamp/liq, on temperature, pressure and phase compositions are investigated employing robust regression methods based on MM-estimators. A database with 92 amphibole-plagioclase pairs - temperature range: 650-1050 °C; amphibole compositional limits: > 0.02 apfu (23O) Ti and > 0.05 apfu Al - and 148 amphibole-glass pairs - temperature range: 800-1100 °C; amphibole compositional limit: CaM4/(CaM4 + NaM4) > 0.75 - compiled from experiments in the literature was used for the calculations (amphibole normalization scheme: 13-CNK method).

Inverse Thermal Analysis of Alloy 690 Laser and Hybrid Laser-GMA Welds Using Solidification-Boundary Constraints

NASA Astrophysics Data System (ADS)

Lambrakos, S. G.

2017-08-01

An inverse thermal analysis of Alloy 690 laser and hybrid laser-GMA welds is presented that uses numerical-analytical basis functions and boundary constraints based on measured solidification cross sections. In particular, the inverse analysis procedure uses three-dimensional constraint conditions such that two-dimensional projections of calculated solidification boundaries are constrained to map within experimentally measured solidification cross sections. Temperature histories calculated by this analysis are input data for computational procedures that predict solid-state phase transformations and mechanical response. These temperature histories can be used for inverse thermal analysis of welds corresponding to other welding processes whose process conditions are within similar regimes.

Study of materials used for the thermal protection of the intake system for internal combustion engines

NASA Astrophysics Data System (ADS)

Birtok-Băneasă, C.; Raţiu, S.; Puţan, V.; Josan, A.

2018-01-01

The present paper focuses on calculation of thermal conductivity for a new materials developed by the authors, using the heat flux plate method. This experimental method consists in placing the sample of the new material in a calorimetric chamber and heating from underside. As the heat flux which passes through the sample material is constant and knowing the values of the temperatures for the both sides of sample, the sample material thermal conductivity is determined. Six types of different materials were tested. Based on the experimental data, the values of the thermal conductivity according to the material and the average temperature were calculated and plotted.

Research into the rationality and the application scopes of different melting models of nanoparticles

NASA Astrophysics Data System (ADS)

Fu, Qingshan; Xue, Yongqiang; Cui, Zixiang; Duan, Huijuan

2017-07-01

A rational melting model is indispensable to address the fundamental issue regarding the melting of nanoparticles. To ascertain the rationality and the application scopes of the three classical thermodynamic models, namely Pawlow, Rie, and Reiss melting models, corresponding accurate equations for size-dependent melting temperature of nanoparticles were derived. Comparison of the melting temperatures of Au, Al, and Sn nanoparticles calculated by the accurate equations with available experimental results demonstrates that both Reiss and Rie melting models are rational and capable of accurately describing the melting behaviors of nanoparticles at different melting stages. The former (surface pre-melting) is applicable to the stage from initial melting to critical thickness of liquid shell, while the latter (solid particles surrounded by a great deal of liquid) from the critical thickness to complete melting. The melting temperatures calculated by the accurate equation based on Reiss melting model are in good agreement with experimental results within the whole size range of calculation compared with those by other theoretical models. In addition, the critical thickness of liquid shell is found to decrease with particle size decreasing and presents a linear variation with particle size. The accurate thermodynamic equations based on Reiss and Rie melting models enable us to quantitatively and conveniently predict and explain the melting behaviors of nanoparticles at all size range in the whole melting process. [Figure not available: see fulltext.

Moist air state above counterflow wet-cooling tower fill based on Merkel, generalised Merkel and Klimanek & Białecky models

NASA Astrophysics Data System (ADS)

Hyhlík, Tomáš

2017-09-01

The article deals with an evaluation of moist air state above counterflow wet-cooling tower fill. The results based on Klimanek & Białecky model are compared with results of Merkel model and generalised Merkel model. Based on the numerical simulation it is shown that temperature is predicted correctly by using generalised Merkel model in the case of saturated or super-saturated air above the fill, but the temperature is underpredicted in the case of unsaturated moist air above the fill. The classical Merkel model always under predicts temperature above the fill. The density of moist air above the fill, which is calculated using generalised Merkel model, is strongly over predicted in the case of unsaturated moist air above the fill.

Bypass valve and coolant flow controls for optimum temperatures in waste heat recovery systems

DOEpatents

Meisner, Gregory P

2013-10-08

Implementing an optimized waste heat recovery system includes calculating a temperature and a rate of change in temperature of a heat exchanger of a waste heat recovery system, and predicting a temperature and a rate of change in temperature of a material flowing through a channel of the waste heat recovery system. Upon determining the rate of change in the temperature of the material is predicted to be higher than the rate of change in the temperature of the heat exchanger, the optimized waste heat recovery system calculates a valve position and timing for the channel that is configurable for achieving a rate of material flow that is determined to produce and maintain a defined threshold temperature of the heat exchanger, and actuates the valve according to the calculated valve position and calculated timing.

Models for the Configuration and Integrity of Partially Oxidized Fuel Rod Cladding at High Temperatures

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

Siefken, L.J.

1999-01-01

Models were designed to resolve deficiencies in the SCDAP/RELAP5/MOD3.2 calculations of the configuration and integrity of hot, partially oxidized cladding. These models are expected to improve the calculations of several important aspects of fuel rod behavior. First, an improved mapping was established from a compilation of PIE results from severe fuel damage tests of the configuration of melted metallic cladding that is retained by an oxide layer. The improved mapping accounts for the relocation of melted cladding in the circumferential direction. Then, rules based on PIE results were established for calculating the effect of cladding that has relocated from abovemore » on the oxidation and integrity of the lower intact cladding upon which it solidifies. Next, three different methods were identified for calculating the extent of dissolution of the oxidic part of the cladding due to its contact with the metallic part. The extent of dissolution effects the stress and thus the integrity of the oxidic part of the cladding. Then, an empirical equation was presented for calculating the stress in the oxidic part of the cladding and evaluating its integrity based on this calculated stress. This empirical equation replaces the current criterion for loss of integrity which is based on temperature and extent of oxidation. Finally, a new rule based on theoretical and experimental results was established for identifying the regions of a fuel rod with oxidation of both the inside and outside surfaces of the cladding. The implementation of these models is expected to eliminate the tendency of the SCDAP/RELAP5 code to overpredict the extent of oxidation of the upper part of fuel rods and to underpredict the extent of oxidation of the lower part of fuel rods and the part with a high concentration of relocated material. This report is a revision and reissue of the report entitled, Improvements in Modeling of Cladding Oxidation and Meltdown.« less

A physically based algorithm for non-blackbody correction of the cloud top temperature for the convective clouds

NASA Astrophysics Data System (ADS)

Wang, C.; Luo, Z. J.; Chen, X.; Zeng, X.; Tao, W.; Huang, X.

2012-12-01

Cloud top temperature is a key parameter to retrieval in the remote sensing of convective clouds. Passive remote sensing cannot directly measure the temperature at the cloud tops. Here we explore a synergistic way of estimating cloud top temperature by making use of the simultaneous passive and active remote sensing of clouds (in this case, CloudSat and MODIS). Weighting function of the MODIS 11μm band is explicitly calculated by feeding cloud hydrometer profiles from CloudSat retrievals and temperature and humidity profiles based on ECMWF ERA-interim reanalysis into a radiation transfer model. Among 19,699 tropical deep convective clouds observed by the CloudSat in 2008, the averaged effective emission level (EEL, where the weighting function attains its maximum) is at optical depth 0.91 with a standard deviation of 0.33. Furthermore, the vertical gradient of CloudSat radar reflectivity, an indicator of the fuzziness of convective cloud top, is linearly proportional to, d_{CTH-EEL}, the distance between the EEL of 11μm channel and cloud top height (CTH) determined by the CloudSat when d_{CTH-EEL}<0.6km. Beyond 0.6km, the distance has little sensitivity to the vertical gradient of CloudSat radar reflectivity. Based on these findings, we derive a formula between the fuzziness in the cloud top region, which is measurable by CloudSat, and the MODIS 11μm brightness temperature assuming that the difference between effective emission temperature and the 11μm brightness temperature is proportional to the cloud top fuzziness. This formula is verified using the simulated deep convective cloud profiles by the Goddard Cumulus Ensemble model. We further discuss the application of this formula in estimating cloud top buoyancy as well as the error characteristics of the radiative calculation within such deep-convective clouds.

Electrical conductivity of high-purity germanium crystals at low temperature

NASA Astrophysics Data System (ADS)

Yang, Gang; Kooi, Kyler; Wang, Guojian; Mei, Hao; Li, Yangyang; Mei, Dongming

2018-05-01

The temperature dependence of electrical conductivity of single-crystal and polycrystalline high-purity germanium (HPGe) samples has been investigated in the temperature range from 7 to 100 K. The conductivity versus inverse of temperature curves for three single-crystal samples consist of two distinct temperature ranges: a high-temperature range where the conductivity increases to a maximum with decreasing temperature, and a low-temperature range where the conductivity continues decreasing slowly with decreasing temperature. In contrast, the conductivity versus inverse of temperature curves for three polycrystalline samples, in addition to a high- and a low-temperature range where a similar conductive behavior is shown, have a medium-temperature range where the conductivity decreases dramatically with decreasing temperature. The turning point temperature ({Tm}) which corresponds to the maximum values of the conductivity on the conductivity versus inverse of temperature curves are higher for the polycrystalline samples than for the single-crystal samples. Additionally, the net carrier concentrations of all samples have been calculated based on measured conductivity in the whole measurement temperature range. The calculated results show that the ionized carrier concentration increases with increasing temperature due to thermal excitation, but it reaches saturation around 40 K for the single-crystal samples and 70 K for the polycrystalline samples. All these differences between the single-crystal samples and the polycrystalline samples could be attributed to trapping and scattering effects of the grain boundaries on the charge carriers. The relevant physical models have been proposed to explain these differences in the conductive behaviors between two kinds of samples.

Temperature dependence of the Urbach optical absorption edge: A theory of multiple phonon absorption and emission sidebands

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-01-01

The optical absorption coefficient for subgap electronic transitions in crystalline and disordered semiconductors is calculated by first-principles means with use of a variational principle based on the Feynman path-integral representation of the transition amplitude. This incorporates the synergetic interplay of static disorder and the nonadiabatic quantum dynamics of the coupled electron-phonon system. Over photon-energy ranges of experimental interest, this method predicts accurate linear exponential Urbach behavior of the absorption coefficient. At finite temperatures the nonlinear electron-phonon interaction gives rise to multiple phonon emission and absorption sidebands which accompany the optically induced electronic transition. These sidebands dominate the absorption in the Urbach regime and account for the temperature dependence of the Urbach slope and energy gap. The physical picture which emerges is that the phonons absorbed from the heat bath are then reemitted into a dynamical polaronlike potential well which localizes the electron. At zero temperature we recover the usual polaron theory. At high temperatures the calculated tail is qualitatively similar to that of a static Gaussian random potential. This leads to a linear relationship between the Urbach slope and the downshift of the extrapolated continuum band edge as well as a temperature-independent Urbach focus. At very low temperatures, deviations from these rules are predicted arising from the true quantum dynamics of the lattice. Excellent agreement is found with experimental data on c-Si, a-Si:H, a-As2Se3, and a-As2S3. Results are compared with a simple physical argument based on the most-probable-potential-well method.

Methodes d'amas quantiques a temperature finie appliquees au modele de Hubbard

NASA Astrophysics Data System (ADS)

Plouffe, Dany

Depuis leur decouverte dans les annees 80, les supraconducteurs a haute temperature critique ont suscite beaucoup d'interet en physique du solide. Comprendre l'origine des phases observees dans ces materiaux, telle la supraconductivite, est l'un des grands defis de la physique theorique du solide des 25 dernieres annees. L'un des mecanismes pressentis pour expliquer ces phenomenes est la forte interaction electron-electron. Le modele de Hubbard est l'un des modeles les plus simples pour tenir compte de ces interactions. Malgre la simplicite apparente de ce modele, certaines de ses caracteristiques, dont son diagramme de phase, ne sont toujours pas bien etablies, et ce malgre plusieurs avancements theoriques dans les dernieres annees. Cette etude se consacre a faire une analyse de methodes numeriques permettant de calculer diverses proprietes du modele de Hubbard en fonction de la temperature. Nous decrivons des methodes (la VCA et la CPT) qui permettent de calculer approximativement la fonction de Green a temperature finie sur un systeme infini a partir de la fonction de Green calculee sur un amas de taille finie. Pour calculer ces fonctions de Green, nous allons utiliser des methodes permettant de reduire considerablement les efforts numeriques necessaires pour les calculs des moyennes thermodynamiques, en reduisant considerablement l'espace des etats a considerer dans ces moyennes. Bien que cette etude vise d'abord a developper des methodes d'amas pour resoudre le modele de Hubbard a temperature finie de facon generale ainsi qu'a etudier les proprietes de base de ce modele, nous allons l'appliquer a des conditions qui s'approchent de supraconducteurs a haute temperature critique. Les methodes presentees dans cette etude permettent de tracer un diagramme de phase pour l'antiferromagnetisme et la supraconductivite qui presentent plusieurs similarites avec celui des supraconducteurs a haute temperature. Mots-cles : modele de Hubbard, thermodynamique, antiferromagnetisme, supraconductivite, methodes numeriques, larges matrices

Room temperature ionic liquids: A simple model. Effect of chain length and size of intermolecular potential on critical temperature.

PubMed

Chapela, Gustavo A; Guzmán, Orlando; Díaz-Herrera, Enrique; del Río, Fernando

2015-04-21

A model of a room temperature ionic liquid can be represented as an ion attached to an aliphatic chain mixed with a counter ion. The simple model used in this work is based on a short rigid tangent square well chain with an ion, represented by a hard sphere interacting with a Yukawa potential at the head of the chain, mixed with a counter ion represented as well by a hard sphere interacting with a Yukawa potential of the opposite sign. The length of the chain and the depth of the intermolecular forces are investigated in order to understand which of these factors are responsible for the lowering of the critical temperature. It is the large difference between the ionic and the dispersion potentials which explains this lowering of the critical temperature. Calculation of liquid-vapor equilibrium orthobaric curves is used to estimate the critical points of the model. Vapor pressures are used to obtain an estimate of the triple point of the different models in order to calculate the span of temperatures where they remain a liquid. Surface tensions and interfacial thicknesses are also reported.

Calculation of exchange integrals and Curie temperature for La-substituted barium hexaferrites.

PubMed

Wu, Chuanjian; Yu, Zhong; Sun, Ke; Nie, Jinlan; Guo, Rongdi; Liu, Hai; Jiang, Xiaona; Lan, Zhongwen

2016-10-31

As the macro behavior of the strength of exchange interaction, state of the art of Curie temperature T c , which is directly proportional to the exchange integrals, makes sense to the high-frequency and high-reliability microwave devices. Challenge remains as finding a quantitative way to reveal the relationship between the Curie temperature and the exchange integrals for doped barium hexaferrites. Here in this report, for La-substituted barium hexaferrites, the electronic structure has been determined by the density functional theory (DFT) and generalized gradient approximation (GGA). By means of the comparison between the ground and relative state, thirteen exchange integrals have been calculated as a function of the effective value U eff . Furthermore, based on the Heisenberg model, the molecular field approximation (MFA) and random phase approximation (RPA), which provide an upper and lower bound of the Curie temperature T c , have been adopted to deduce the Curie temperature T c . In addition, the Curie temperature T c derived from the MFA are coincided well with the experimental data. Finally, the strength of superexchange interaction mainly depends on 2b-4f 1 , 4f 2 -12k, 2a-4f 1 , and 4f 1 -12k interactions.

Simulation of the wastewater temperature in sewers with TEMPEST.

PubMed

Dürrenmatt, David J; Wanner, Oskar

2008-01-01

TEMPEST is a new interactive simulation program for the estimation of the wastewater temperature in sewers. Intuitive graphical user interfaces assist the user in managing data, performing calculations and plotting results. The program calculates the dynamics and longitudinal spatial profiles of the wastewater temperature in sewer lines. Interactions between wastewater, sewer air and surrounding soil are modeled in TEMPEST by mass balance equations, rate expressions found in the literature and a new empirical model of the airflow in the sewer. TEMPEST was developed as a tool which can be applied in practice, i.e., it requires as few input data as possible. These data include the upstream wastewater discharge and temperature, geometric and hydraulic parameters of the sewer, material properties of the sewer pipe and surrounding soil, ambient conditions, and estimates of the capacity of openings for air exchange between sewer and environment. Based on a case study it is shown how TEMPEST can be applied to estimate the decrease of the downstream wastewater temperature caused by heat recovery from the sewer. Because the efficiency of nitrification strongly depends on the wastewater temperature, this application is of practical relevance for situations in which the sewer ends at a nitrifying wastewater treatment plant.

The calculation from weather records of the requirement for clothing insulation

NASA Astrophysics Data System (ADS)

Mount, L. E.; Brown, D.

1985-12-01

Standard meteorological measurements of dry bulb temperature, wind speed, sunshine, cloud cover and rainfall are used to calculate the clothing insulation required by man for thermal comfort under given weather conditions. The calculation is based on earlier work on the effect of weather on sensible (non-evaporative) heat loss from sheep, which used the relation between heat flow, thermal insulation and the difference between body and environmental temperatures. Clothing insulation for man is estimated in two ways: as clothing (Ic) that is impervious to the effects of wind and rain; and as the equivalent depth of sheep fleece (fm), which is not impervious. This allows the assessment of wind chill for a range of clothing of varied penetration by wind instead of for only one type of garment. Results are given as daily means calculated from hourly measurements throughout 1973 for Plymouth (on the south coast of Britain) and Aberdeen (on the far northeast coast of Britain). Wind chill is estimated both by its effect on fm requirement and by the fall in air temperature that would be needed to produce under still-air conditions the same demand for fm that occurs in the actual environment. The monthly mean fm requirement is reduced by about 40% when the effect of wind is removed. When wind chill is estimated as an equivalent fall in air temperature it approximates to 1 K per knot wind speed measured at the standard meteorological height of 10 m.

Trends in the short-term release of fission products and actinides to aqueous solution from used CANDU fuels at elevated temperature

NASA Astrophysics Data System (ADS)

Stroes-Gascoyne, S.

1992-08-01

A large number of short-term leaching experiments has been performed to determine fission product and actinide release from used CANDU (CANada Deuterium Uranium) fuels and to establish which factors affect release. Results are reported after30 ± 10 d leaching at 100-150°C under oxidizing (air) or reducing (Ar-3% H 2 or Ar) conditions, in various synthetic groundwaters. Cesium-137 release (0.007-6%) was positively correlated with increases in fuel power, leachant temperature and ionic strength. Strontium-90 release (0.0003-0.3%) generally increased with ionic strength, higher temperature and redox conditions. Actinide and Tc concentrations were compared to ranges calculated with a thermodynamic equilibrium model, that accounts for the uncertain geochemical parameters of a nuclear waste vault by calculating concentration ranges based on 40000 hypothetical cases. Experimental U concentrations (10 -8.5 to 10 -3 mol/kg) were higher than the model range, probably because of higher redox potentials in the experiments. Measured Pu concentrations (10 -12.5 to 10 -7 mol/kg) were at the low end of the calculated range. Americium and Cm concentrations (10 -12.5 to 10 -7 and 10 -15 to 10 -9 mol/kg, respectively) were highest under oxidizing conditions and higher temperatures. Technetium-99 concentrations (10 -5.5 to 10 -10.5 mol/kg) covered a much narrower range than calculated by the model.

The calculation of band gap energy in zinc oxide films

NASA Astrophysics Data System (ADS)

Arif, Ali; Belahssen, Okba; Gareh, Salim; Benramache, Said

2015-01-01

We investigated the optical properties of undoped zinc oxide thin films as the n-type semiconductor; the thin films were deposited at different precursor molarities by ultrasonic spray and spray pyrolysis techniques. The thin films were deposited at different substrate temperatures ranging between 200 and 500 °C. In this paper, we present a new approach to control the optical gap energy of ZnO thin films by concentration of the ZnO solution and substrate temperatures from experimental data, which were published in international journals. The model proposed to calculate the band gap energy with the Urbach energy was investigated. The relation between the experimental data and theoretical calculation suggests that the band gap energies are predominantly estimated by the Urbach energies, film transparency, and concentration of the ZnO solution and substrate temperatures. The measurements by these proposal models are in qualitative agreements with the experimental data; the correlation coefficient values were varied in the range 0.96-0.99999, indicating high quality representation of data based on Equation (2), so that the relative errors of all calculation are smaller than 4%. Thus, one can suppose that the undoped ZnO thin films are chemically purer and have many fewer defects and less disorder owing to an almost complete chemical decomposition and contained higher optical band gap energy.

Spectral response, dark current, and noise analyses in resonant tunneling quantum dot infrared photodetectors.

PubMed

Jahromi, Hamed Dehdashti; Mahmoodi, Ali; Sheikhi, Mohammad Hossein; Zarifkar, Abbas

2016-10-20

Reduction of dark current at high-temperature operation is a great challenge in conventional quantum dot infrared photodetectors, as the rate of thermal excitations resulting in the dark current increases exponentially with temperature. A resonant tunneling barrier is the best candidate for suppression of dark current, enhancement in signal-to-noise ratio, and selective extraction of different wavelength response. In this paper, we use a physical model developed by the authors recently to design a proper resonant tunneling barrier for quantum infrared photodetectors and to study and analyze the spectral response of these devices. The calculated transmission coefficient of electrons by this model and its dependency on bias voltage are in agreement with experimental results. Furthermore, based on the calculated transmission coefficient, the dark current of a quantum dot infrared photodetector with a resonant tunneling barrier is calculated and compared with the experimental data. The validity of our model is proven through this comparison. Theoretical dark current by our model shows better agreement with the experimental data and is more accurate than the previously developed model. Moreover, noise in the device is calculated. Finally, the effect of different parameters, such as temperature, size of quantum dots, and bias voltage, on the performance of the device is simulated and studied.

Thermodynamic Calculations of Hydrogen-Oxygen Detonation Parameters for Various Initial Pressures

NASA Technical Reports Server (NTRS)

Bollinger, Loren E.; Edse, Rudolph

1961-01-01

Composition, temperature, pressure and density behind a stable detonation wave and its propagation rate have been calculated for seven hydrogen-oxygen mixture at 1, 5, 25 and 100 atm initial pressure, and at an initial temperature of 40C. For stoichiometric mixtures that calculations also include an initial temperature of 200C. According to these calculations the detonation velocities of hydrogen-oxygen mixtures increase with increasing initial pressure, but decrease slightly when the initial temperature is raised from 40 to 200 C. The calculated detonation velocities agree satisfactorily with values determined experimentally. These values will be published in the near future.

Simulating thermal effects of MR-guided focused ultrasound in cortical bone and its surrounding tissue.

PubMed

Hudson, Thomas J; Looi, Thomas; Pichardo, Samuel; Amaral, Joao; Temple, Michael; Drake, James M; Waspe, Adam C

2018-02-01

Magnetic resonance-guided focused ultrasound (MRgFUS) is emerging as a treatment alternative for osteoid osteoma and painful bone metastases. This study describes a new simulation platform that predicts the distribution of heat generated by MRgFUS when applied to bone tissue. Calculation of the temperature distribution was performed using two mathematical models. The first determined the propagation and absorption of acoustic energy through each medium, and this was performed using a multilayered approximation of the Rayleigh integral method. The ultrasound energy distribution derived from these equations could then be converted to heat energy, and the second mathematical model would then use the heat generated to determine the final temperature distribution using a finite-difference time-domain application of Pennes' bio-heat transfer equation. Anatomical surface geometry was generated using a modified version of a mesh-based semiautomatic segmentation algorithm, and both the acoustic and thermodynamic models were calculated using a parallelized algorithm running on a graphics processing unit (GPU) to greatly accelerate computation time. A series of seven porcine experiments were performed to validate the model, comparing simulated temperatures to MR thermometry and assessing spatial, temporal, and maximum temperature accuracy in the soft tissue. The parallelized algorithm performed acoustic and thermodynamic calculations on grids of over 10 8 voxels in under 30 s for a simulated 20 s of heating and 40 s of cooling, with a maximum time per calculated voxel of less than 0.3 μs. Accuracy was assessed by comparing the soft tissue thermometry to the simulation in the soft tissue adjacent to bone using four metrics. The maximum temperature difference between the simulation and thermometry in a region of interest around the bone was measured to be 5.43 ± 3.51°C average absolute difference and a percentage difference of 16.7%. The difference in heating location resulted in a total root-mean-square error of 4.21 ± 1.43 mm. The total size of the ablated tissue calculated from the thermal dose approximation in the simulation was, on average, 67.6% smaller than measured from the thermometry. The cooldown was much faster in the simulation, where it decreased by 14.22 ± 4.10°C more than the thermometry in 40 s after sonication ended. The use of a Rayleigh-based acoustic model combined with a discretized bio-heat transfer model provided a rapid three-dimensional calculation of the temperature distribution through bone and soft tissue during MRgFUS application, and the parallelized GPU algorithm provided the computational speed that would be necessary for an intraoperative treatment planning software platform. © 2017 American Association of Physicists in Medicine.

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

NASA Technical Reports Server (NTRS)

Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

1991-01-01

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Atomic structure data based on average-atom model for opacity calculations in astrophysical plasmas

NASA Astrophysics Data System (ADS)

Trzhaskovskaya, M. B.; Nikulin, V. K.

2018-03-01

Influence of the plasmas parameters on the electron structure of ions in astrophysical plasmas is studied on the basis of the average-atom model in the local thermodynamic equilibrium approximation. The relativistic Dirac-Slater method is used for the electron density estimation. The emphasis is on the investigation of an impact of the plasmas temperature and density on the ionization stages required for calculations of the plasmas opacities. The level population distributions and level energy spectra are calculated and analyzed for all ions with 6 ≤ Z ≤ 32 occurring in astrophysical plasmas. The plasma temperature range 2 - 200 eV and the density range 2 - 100 mg/cm3 are considered. The validity of the method used is supported by good agreement between our values of ionization stages for a number of ions, from oxygen up to uranium, and results obtained earlier by various methods among which are more complicated procedures.

Quantum molecular dynamics of warm dense iron and a five-phase equation of state

NASA Astrophysics Data System (ADS)

Sjostrom, Travis; Crockett, Scott

2018-05-01

Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7 -30 g/cm 3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014), 10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.

Stress and Damage in Polymer Matrix Composite Materials Due to Material Degradation at High Temperatures

NASA Technical Reports Server (NTRS)

McManus, Hugh L.; Chamis, Christos C.

1996-01-01

This report describes analytical methods for calculating stresses and damage caused by degradation of the matrix constituent in polymer matrix composite materials. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. The model is incorporated into an existing composite mechanics computer code. Stresses, strains, and deformations at the laminate, ply, and micro levels are calculated, and from these calculations it is determined if there is failure of any kind. The rationale for the model (based on published experimental work) is presented, its integration into the laminate analysis code is outlined, and example results are given, with comparisons to existing material and structural data. The mechanisms behind the changes in properties and in surface cracking during long-term aging of polyimide matrix composites are clarified. High-temperature-material test methods are also evaluated.

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

A drain current model for amorphous InGaZnO thin film transistors considering temperature effects

NASA Astrophysics Data System (ADS)

Cai, M. X.; Yao, R. H.

2018-03-01

Temperature dependent electrical characteristics of amorphous InGaZnO (a-IGZO) thin film transistors (TFTs) are investigated considering the percolation and multiple trapping and release (MTR) conduction mechanisms. Carrier-density and temperature dependent carrier mobility in a-IGZO is derived with the Boltzmann transport equation, which is affected by potential barriers above the conduction band edge with Gaussian-like distributions. The free and trapped charge densities in the channel are calculated with Fermi-Dirac statistics, and the field effective mobility of a-IGZO TFTs is then deduced based on the MTR theory. Temperature dependent drain current model for a-IGZO TFTs is finally derived with the obtained low field mobility and free charge density, which is applicable to both non-degenerate and degenerate conductions. This physical-based model is verified by available experiment results at various temperatures.

First-Principles Study of Thermodynamic and Magnetic Properties of Alloys

NASA Astrophysics Data System (ADS)

Zhuravlev, Ivan

The standard theoretical framework for predicting phase diagrams and other thermodynamic properties of alloys requires an adequate representation of the formation enthalpy. An important part of the formation enthalpy in size-mismatched alloys comes from atomic relaxations. The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and force constants is represented by real-space cluster expansions that can be constructed based on the calculated forces. Developed configuration-dependent lattice deformation model is implemented for the fcc lattice and applied to Cu1-x Aux and Fe1-x Ptx alloys for concentrations x = 0.25, 0.5, and 0.75. The model is further adapted to concentration wave analysis and Monte Carlo. Good agreement with experiment is found for all systems except CuAu3 and FePt3. The structural and ordering energetics are studied in Au-Fe alloys by combining DFT calculations with effective Hamiltonian techniques: a cluster expansion with structural filters, and CLDM. The phase separation tendency in Au-Fe persists even if the fcc-bcc decomposition is suppressed. The relative stability of disordered bcc and fcc phases observed in nanoparticles is reproduced, but the fully ordered L10 AuFe, L12 Au3Fe, and L1 2 AuFe3 structures are unstable in DFT. Effects of magnetism on the chemical ordering are also discussed. Magnetocrystalline anisotropy is one of the key properties of a magnetic material. Understanding of its temperature and concentration dependence is a challenging theoretical problem with implications for the design of better materials for permanent magnets and other applications. The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe 1-xCox)2B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. Electronic structure calculations are used to examine the magnetic properties of Fe2P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe2P develops a pronounced two-dimensional character. Co-alloying of Fe2P with Co (or Ni) and Si is suggested as a strategy for maximizing the magnetocrystalline anisotropy above room temperature.

Soil water content and evaporation determined by thermal parameters obtained from ground-based and remote measurements

NASA Technical Reports Server (NTRS)

Reginato, R.; Idso, S.; Vedder, J.; Jackson, R.; Blanchard, M.; Goettelman, R.

1975-01-01

A procedure is presented for calculating 24-hour totals of evaporation from wet and drying soils. Its application requires a knowledge of the daily solar radiation, the maximum and minimum, air temperatures, moist surface albedo, and maximum and minimum surface temperatures. Tests of the technique on a bare field of Avondale loam at Phoenix, Arizona showed it to be independent of season.

Shear-layer correction after Amiet under consideration of additional temperature gradient. Working diagrams for correction of signals

NASA Technical Reports Server (NTRS)

Dobrzynski, W.

1984-01-01

Amiet's correction scheme for sound wave transmission through shear-layers is extended to incorporate the additional effects of different temperatures in the flow-field in the surrounding medium at rest. Within a parameter-regime typical for acoustic measurements in wind tunnels amplitude- and angle-correction is calculated and plotted systematically to provide a data base for the test engineer.

Numerical simulation of heat fluxes in a two-temperature plasma at shock tube walls

NASA Astrophysics Data System (ADS)

Kuznetsov, E. A.; Poniaev, S. A.

2015-12-01

Numerical simulation of a two-temperature three-component Xenon plasma flow is presented. A solver based on the OpenFOAM CFD software package is developed. The heat flux at the shock tube end wall is calculated and compared with experimental data. It is shown that the heat flux due to electrons can be as high as 14% of the total heat flux.

Classifying stages of cirrus life-cycle evolution

NASA Astrophysics Data System (ADS)

Urbanek, Benedikt; Groß, Silke; Schäfler, Andreas; Wirth, Martin

2018-04-01

Airborne lidar backscatter data is used to determine in- and out-of-cloud regions. Lidar measurements of water vapor together with model temperature fields are used to calculate relative humidity over ice (RHi). Based on temperature and RHi we identify different stages of cirrus evolution: homogeneous and heterogeneous freezing, depositional growth, ice sublimation and sedimentation. We will present our classification scheme and first applications on mid-latitude cirrus clouds.

Modeling and Simulation of - and Silicon Germanium-Base Bipolar Transistors Operating at a Wide Range of Temperatures.

NASA Astrophysics Data System (ADS)

Shaheed, M. Reaz

1995-01-01

Higher speed at lower cost and at low power consumption is a driving force for today's semiconductor technology. Despite a substantial effort toward achieving this goal via alternative technologies such as III-V compounds, silicon technology still dominates mainstream electronics. Progress in silicon technology will continue for some time with continual scaling of device geometry. However, there are foreseeable limits on achievable device performance, reliability and scaling for room temperature technologies. Thus, reduced temperature operation is commonly viewed as a means for continuing the progress towards higher performance. Although silicon CMOS will be the first candidate for low temperature applications, bipolar devices will be used in a hybrid fashion, as line drivers or in limited critical path elements. Silicon -germanium-base bipolar transistors look especially attractive for low-temperature bipolar applications. At low temperatures, various new physical phenomena become important in determining device behavior. Carrier freeze-out effects which are negligible at room temperature, become of crucial importance for analyzing the low temperature device characteristics. The conventional Pearson-Bardeen model of activation energy, used for calculation of carrier freeze-out, is based on an incomplete picture of the physics that takes place and hence, leads to inaccurate results at low temperatures. Plasma -induced bandgap narrowing becomes more pronounced in device characteristics at low temperatures. Even with modern numerical simulators, this effect is not well modeled or simulated. In this dissertation, improved models for such physical phenomena are presented. For accurate simulation of carrier freeze-out, the Pearson-Bardeen model has been extended to include the temperature dependence of the activation energy. The extraction of the model is based on the rigorous, first-principle theoretical calculations available in the literature. The new model is shown to provide consistently accurate values for base sheet resistance for both Si- and SiGe-base transistors over a wide range of temperatures. A model for plasma-induced bandgap narrowing suitable for implementation in a numerical simulator has been developed. The appropriate method of incorporating this model in a drift -diffusion solver is described. The importance of including this model for low temperature simulation is demonstrated. With these models in place, the enhanced simulator has been used for evaluating and designing the Si- and SiGe-base bipolar transistors. Silicon-germanium heterojunction bipolar transistors offer significant performance and cost advantages over conventional technologies in the production of integrated circuits for communications, computer and transportation applications. Their high frequency performance at low cost, will find widespread use in the currently exploding wireless communication market. However, the high performance SiGe-base transistors are prone to have a low common-emitter breakdown voltage. In this dissertation, a modification in the collector design is proposed for improving the breakdown voltage without sacrificing the high frequency performance. A comprehensive simulation study of p-n-p SiGe-base transistors has been performed. Different figures of merit such as drive current, current gain, cut -off frequency and Early voltage were compared between a graded germanium profile and an abrupt germanium profile. The differences in the performance level between the two profiles diminishes as the base width is scaled down.

Thermodynamic and transport combustion properties of hydrocarbons with air. Part 1: Properties in SI units

NASA Technical Reports Server (NTRS)

Gordon, S.

1982-01-01

Thermodynamic and transport combustion properties were calculated for a wide range of conditions for the reaction of hydrocarbons with air. Three hydrogen-carbon atom ratios (H/C = 1.7, 2.0, 2.1) were selected to represent the range of aircraft fuels. For each of these H/C ratios, combustion properties were calculated for the following conditions: Equivalence ratio: 0, 0.25, 0.5, 0.75, 1.0, 1.25 Water - dry air mass ratio: 0, 0.03 Pressure, kPa: 1.01325, 10.1325, 101.325, 1013.25, 5066.25 (or in atm: 0.01, 0.1, 1, 10, 50) Temperature, K: every 10 degrees from 200 to 900 K; every 50 degrees from 900 to 3000 K Temperature, R: every 20 degrees from 360 to 1600 R; very 100 degrees from 1600 to 5400 R. The properties presented are composition, density, molecular weight, enthalphy, entropy, specific heat at constant pressure, volume derivatives, isentropic exponent, velocity of sound, viscosity, thermal conductivity, and Prandtl number. Property tables are based on composites that were calculated by assuming both: (1) chemical equilibrium (for both homogeneous and heterogeneous phases) and (2) constant compositions for all temperatures. Properties in SI units are presented in this report for the Kelvin temperature schedules.

Method for thermoelectric cooler utilization using manufacturer's technical information

NASA Astrophysics Data System (ADS)

Ajiwiguna, Tri Ayodha; Nugroho, Rio; Ismardi, Abrar

2018-03-01

Thermoelectric cooler (TEC) module has been widely used for many applications. In this study, a procedure to use TEC module for specific requirement is developed based on manufacturer's technical data. For study case, the cooling system using TEC module is designed and tested to maintain 6.6 liter of water at 24 °C while surrounding temperature is 26 °C. First, cooling load estimation is performed empirically by observing the temperature change when cold water is inside the container. Second, the working temperature on hot side and cold side of TEC are determined. Third, the parameters of Seebeck coefficient, thermal resistance and electrical resistance are predicted by using information from the manufacturer. Fourth, the operating current is determined by the assumption the voltage across the TEC is 12V. Fifth, cooling capacity of TEC module is calculated by using energy balance equation of TEC. Sixth, the cooling load and cooling capacity are compared to determine the number of TEC module needed. The result of these calculations showed that one TEC module is enough for cooling system since the cooling load is 17.5 W while the cooling capacity is 18.87 W. From the experimental result, the set point temperature was achieved using one TEC module as predicted in calculations steps.

Importance of Ambipolar Electric Field in the Ion Loss from Mars- Results from a Multi-fluid MHD Model with the Electron Pressure Equation Included

NASA Astrophysics Data System (ADS)

Ma, Y.; Dong, C.; van der Holst, B.; Nagy, A. F.; Bougher, S. W.; Toth, G.; Cravens, T.; Yelle, R. V.; Jakosky, B. M.

2017-12-01

The multi-fluid (MF) magnetohydrodynamic (MHD) model of Mars is further improved by solving an additional electron pressure equation. Through the electron pressure equation, the electron temperature is calculated based on the effects from various electrons related heating and cooling processes (e.g. photo-electron heating, electron-neutral collision and electron-ion collision), and thus the improved model is able to calculate the electron temperature and the electron pressure force self-consistently. Electron thermal conductivity is also considered in the calculation. Model results of a normal case with electron pressure equation included (MFPe) are compared in detail to an identical case using the regular MF model to identify the effect of the improved physics. We found that when the electron pressure equation is included, the general interaction patterns are similar to that of the case with no electron pressure equation. The model with electron pressure equation predicts that electron temperature is much larger than the ion temperature in the ionosphere, consistent with both Viking and MAVEN observations. The inclusion of electron pressure equation significantly increases the total escape fluxes predicted by the model, indicating the importance of the ambipolar electric field(electron pressure gradient) in driving the ion loss from Mars.

Ab initio thermodynamic approach to identify mixed solid sorbents for CO 2 capture technology

DOE PAGES

Duan, Yuhua

2015-10-15

Because the current technologies for capturing CO 2 are still too energy intensive, new materials must be developed that can capture CO 2 reversibly with acceptable energy costs. At a given CO 2 pressure, the turnover temperature (T t) of the reaction of an individual solid that can capture CO 2 is fixed. Such T t may be outside the operating temperature range (ΔT o) for a practical capture technology. To adjust T t to fit the practical ΔT o, in this study, three scenarios of mixing schemes are explored by combining thermodynamic database mining with first principles density functionalmore » theory and phonon lattice dynamics calculations. Our calculated results demonstrate that by mixing different types of solids, it’s possible to shift T t to the range of practical operating temperature conditions. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO 2 capture reactions by the mixed solids of interest, we were able to identify the mixing ratios of two or more solids to form new sorbent materials for which lower capture energy costs are expected at the desired pressure and temperature conditions.« less

Wang-Landau density of states based study of the folding-unfolding transition in the mini-protein Trp-cage (TC5b)

NASA Astrophysics Data System (ADS)

Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta

2014-07-01

We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 kBT higher than the value at the global minimum.

A Methodology for Calculating EGS Electricity Generation Potential Based on the Gringarten Model for Heat Extraction From Fractured Rock

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

Augustine, Chad

Existing methodologies for estimating the electricity generation potential of Enhanced Geothermal Systems (EGS) assume thermal recovery factors of 5% or less, resulting in relatively low volumetric electricity generation potentials for EGS reservoirs. This study proposes and develops a methodology for calculating EGS electricity generation potential based on the Gringarten conceptual model and analytical solution for heat extraction from fractured rock. The electricity generation potential of a cubic kilometer of rock as a function of temperature is calculated assuming limits on the allowed produced water temperature decline and reservoir lifetime based on surface power plant constraints. The resulting estimates of EGSmore » electricity generation potential can be one to nearly two-orders of magnitude larger than those from existing methodologies. The flow per unit fracture surface area from the Gringarten solution is found to be a key term in describing the conceptual reservoir behavior. The methodology can be applied to aid in the design of EGS reservoirs by giving minimum reservoir volume, fracture spacing, number of fractures, and flow requirements for a target reservoir power output. Limitations of the idealized model compared to actual reservoir performance and the implications on reservoir design are discussed.« less

Towards a feasible implementation of quantum neural networks using quantum dots

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

Altaisky, Mikhail V., E-mail: altaisky@mx.iki.rssi.ru, E-mail: nzolnik@iki.rssi.ru; Zolnikova, Nadezhda N., E-mail: altaisky@mx.iki.rssi.ru, E-mail: nzolnik@iki.rssi.ru; Kaputkina, Natalia E., E-mail: nataly@misis.ru

2016-03-07

We propose an implementation of quantum neural networks using an array of quantum dots with dipole-dipole interactions. We demonstrate that this implementation is both feasible and versatile by studying it within the framework of GaAs based quantum dot qubits coupled to a reservoir of acoustic phonons. Using numerically exact Feynman integral calculations, we have found that the quantum coherence in our neural networks survive for over a hundred ps even at liquid nitrogen temperatures (77 K), which is three orders of magnitude higher than current implementations, which are based on SQUID-based systems operating at temperatures in the mK range.

The Intrinsic Temperature Sensitivity of Ecosystem Respiration as Explained by Thermodynamics

NASA Astrophysics Data System (ADS)

Woods, K. D.; Arcus, V. L.; Schipper, L. A.; Schwalm, C.

2016-12-01

Biological processes exhibit thermal optima; a range within which processes such as photosynthesis and respiration reach a maximum rate. The response of these processes to temperature is well observed in the field and lab experiments, but is poorly captured or explained by widely used Arrhenius equations and Q10 constants. Both Arrhenius and Q10-based explanations of respiration misleadingly project an exponential increase in rate with temperature and rely on concepts such as enzyme denaturation to explain decreases at higher temperatures. This explanation is problematic in that it ignores observed declines which are far below experimental observations of enzyme denaturation. Here, we present a novel theory which explains the intrinsic temperature dependence of plant, soil, and ecosystem respiration based on the thermodynamics of enzyme-catalysed reactions. MacroMolecular Rate Theory (MMRT) allows for the calculation of thermal optima for respiration and photosynthesis (an important input substrate for respiration), as well as for the calculation of the curvature of response which defines temperatures where changes in rates are maximal. To test this theory, we used the recently released FLUXNET2015 dataset which is comprised of 165 sites and 23 years of data. We accounted for the effect of water through partial correlation analysis and extracted the temperature signal of respiration and photosynthesis to fit MacroMolecular Rate Theory. Across ecosystems and biomes, photosynthesis and respiration rates maximized at 7-18oC and 15-27oC respectively. At 16-25oC, and 26-36oC rates photosynthesis and respiration declined. These points, and this method for explaining changes in these processes are important for understanding and predicting net ecosystem carbon gain or loss. They demonstrate temperatures where the sign and magnitude of carbon exchange undergoes important shifts, holding important implications for future carbon cycling.

Temperature range and degree of acidity growth of isolate of indigenous bacteria on fermented feed “fermege”

NASA Astrophysics Data System (ADS)

Isnawati; Trimulyono, G.

2018-01-01

Fermege is a fermented feed of ruminants, especially goats made from water hyacinth (Eichhornia crassipes). Temperature range and pH need to know in making starter formula for acceleration of fermentation process at making ruminant feed made from this materials. The starter formula expired period can be extended by adjusting starter storage temperature and pH of the starter. This research was aimed to find the temperature and pH range for the growth of isolate of indigenous bacteria “fermege.” This research is an explorative research conducted by growing bacteria isolate indigenous fermege in liquid medium with various pH and incubation in various temperature. Bacterial population was calculated based on turbidity of bacterial suspension with turbidometer. The stages of this research were to isolate the bacteria present in the fermege, purify the isolates found, and then grow the isolates in a liquid medium with various pH values. The isolated bacterials were incubated at different temperature variations. The cell population density of the isolates was calculated after incubation for 24 hours. The results showed there were eight indigenous bacterial isolates. All isolates can grow in the pH range 6 and 7. Two isolates (Bacillus subtilis and B. pumilus) can grow at 4°C. All isolates obtained can grow at a temperature of 30°C. Isolates Bacillus badius, B. subtilis, B. cereus, Pseudomonas stutzeri and P. diminuta can grow at 50°C. Based on research indicates that indigenous fermege bacterial isolates have the ability to grow in the neutral pH range and temperature range between 4°C and 50°C.

BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor

NASA Astrophysics Data System (ADS)

Zhang, Haidong; Liu, Hanyu; Wei, Kaya; Kurakevych, Oleksandr O.; Le Godec, Yann; Liu, Zhenxian; Martin, Joshua; Guerrette, Michael; Nolas, George S.; Strobel, Timothy A.

2017-04-01

Large-volume, phase-pure synthesis of BC8 silicon (I a 3 ¯ , c I 16 ) has enabled bulk measurements of optical, electronic, and thermal properties. Unlike previous reports that conclude BC8-Si is semimetallic, we demonstrate that this phase is a direct band gap semiconductor with a very small energy gap and moderate carrier concentration and mobility at room temperature, based on far- and midinfrared optical spectroscopy, temperature-dependent electrical conductivity, Seebeck and heat capacity measurements. Samples exhibit a plasma wavelength near 11 μ m , indicating potential for infrared plasmonic applications. Thermal conductivity is reduced by 1-2 orders of magnitude depending on temperature as compared with the diamond cubic (DC-Si) phase. The electronic structure and dielectric properties can be reproduced by first-principles calculations with hybrid functionals after adjusting the level of exact Hartree-Fock (HF) exchange mixing. These results clarify existing limited and controversial experimental data sets and ab initio calculations.

MTDATA and the Prediction of Phase Equilibria in Oxide Systems: 30 Years of Industrial Collaboration

NASA Astrophysics Data System (ADS)

Gisby, John; Taskinen, Pekka; Pihlasalo, Jouni; Li, Zushu; Tyrer, Mark; Pearce, Jonathan; Avarmaa, Katri; Björklund, Peter; Davies, Hugh; Korpi, Mikko; Martin, Susan; Pesonen, Lauri; Robinson, Jim

2017-02-01

This paper gives an introduction to MTDATA, Phase Equilibrium Software from the National Physical Laboratory (NPL), and describes the latest advances in the development of a comprehensive database of thermodynamic parameters to underpin calculations of phase equilibria in large oxide, sulfide, and fluoride systems of industrial interest. The database, MTOX, has been developed over a period of thirty years based upon modeling work at NPL and funded by industrial partners in a project co-ordinated by Mineral Industry Research Organisation. Applications drawn from the fields of modern copper scrap smelting, high-temperature behavior of basic oxygen steelmaking slags, flash smelting of nickel, electric furnace smelting of ilmenite, and production of pure TiO2 via a low-temperature molten salt route are discussed along with calculations to assess the impact of impurities on the uncertainty of fixed points used to realize the SI unit of temperature, the kelvin.

Condensate statistics and thermodynamics of weakly interacting Bose gas: Recursion relation approach

NASA Astrophysics Data System (ADS)

Dorfman, K. E.; Kim, M.; Svidzinsky, A. A.

2011-03-01

We study condensate statistics and thermodynamics of weakly interacting Bose gas with a fixed total number N of particles in a cubic box. We find the exact recursion relation for the canonical ensemble partition function. Using this relation, we calculate the distribution function of condensate particles for N=200. We also calculate the distribution function based on multinomial expansion of the characteristic function. Similar to the ideal gas, both approaches give exact statistical moments for all temperatures in the framework of Bogoliubov model. We compare them with the results of unconstraint canonical ensemble quasiparticle formalism and the hybrid master equation approach. The present recursion relation can be used for any external potential and boundary conditions. We investigate the temperature dependence of the first few statistical moments of condensate fluctuations as well as thermodynamic potentials and heat capacity analytically and numerically in the whole temperature range.

Analysis of Photothermal Characterization of Layered Materials: Design of Optimal Experiments

NASA Technical Reports Server (NTRS)

Cole, Kevin D.

2003-01-01

In this paper numerical calculations are presented for the steady-periodic temperature in layered materials and functionally-graded materials to simulate photothermal methods for the measurement of thermal properties. No laboratory experiments were performed. The temperature is found from a new Green s function formulation which is particularly well-suited to machine calculation. The simulation method is verified by comparison with literature data for a layered material. The method is applied to a class of two-component functionally-graded materials and results for temperature and sensitivity coefficients are presented. An optimality criterion, based on the sensitivity coefficients, is used for choosing what experimental conditions will be needed for photothermal measurements to determine the spatial distribution of thermal properties. This method for optimal experiment design is completely general and may be applied to any photothermal technique and to any functionally-graded material.

Theoretical predictions for the phase stability of dense binary mixtures

NASA Astrophysics Data System (ADS)

Macfarlane, J. J.

1983-08-01

A new approach is developed for evaluating the mixing properties of binary solutions at high pressure. This involves solving Poisson's equation throughout three-dimensional cubic lattices, consistent with Thomas-Fermi-Dirac (TFD) theory. Zero temperature calculations are carried out for a variety of compositions and crystal structures in 3 pressure groups relevant to Jovian planetary interiors. Pseudopotentials based on the two-component-plasma model (with a uniform electron background) are fitted to the solid-state results, and are then used in liquid-state calculations using hard-sphere perturbation theory. TFD results if H-He solutions find critical temperatures (above which all compositions are soluble) to be approx. 0.500, and 1500 K at pressures of 10, 100, and 1000 Mbar, respectively. These temperatures are much lower than those obtained using free electron perturbation theory, where Tcrit approx. 10,000 K at 10 Mbar.

An Analytic Tool to Investigate the Effect of Binder on the Sensitivity of HMX-Based Plastic Bonded Explosives in the Skid Test

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

Hayden, D. W.

This project will develop an analytical tool to calculate performance of HMX based PBXs in the skid test. The skid-test is used as a means to measure sensitivity for large charges in handling situations. Each series of skid tests requires dozens of drops of large billets. It is proposed that the reaction (or lack of one) of PBXs in the skid test is governed by the mechanical properties of the binder. If true, one might be able to develop an analytical tool to estimate skid test behavior for new PBX formulations. Others over the past 50 years have tried tomore » develop similar models. This project will research and summarize the works of others and couple the work of 3 into an analytical tool that can be run on a PC to calculate drop height of HMX based PBXs. Detonation due to dropping a billet is argued to be a dynamic thermal event. To avoid detonation, the heat created due to friction at impact, must be conducted into the charge or the target faster than the chemical kinetics can create additional energy. The methodology will involve numerically solving the Frank-Kamenetskii equation in one dimension. The analytical problem needs to be bounded in terms of how much heat is introduced to the billet and for how long. Assuming an inelastic collision with no rebound, the billet will be in contact with the target for a short duration determined by the equations of motion. For the purposes of the calculations, it will be assumed that if a detonation is to occur, it will transpire within that time. The surface temperature will be raised according to the friction created using the equations of motion of dropping the billet on a rigid surface. The study will connect the works of Charles Anderson, Alan Randolph, Larry Hatler, Alfonse Popolato, and Charles Mader into a single PC based analytic tool. Anderson's equations of motion will be used to calculate the temperature rise upon impact, the time this temperature is maintained (contact time) will be obtained from the work of Hatler et. al., and the reactive temperature rise will be obtained from Mader's work. Finally, the assessment of when a detonation occurs will be derived from Bowden and Yoffe's thermal explosion theory (hot spot).« less

Analysis of temperature rise for piezoelectric transformer using finite-element method.

PubMed

Joo, Hyun-Woo; Lee, Chang-Hwan; Rho, Jong-Seok; Jung, Hyun-Kyo

2006-08-01

Analysis of heat problem and temperature field of a piezoelectric transformer, operated at steady-state conditions, is described. The resonance frequency of the transformer is calculated from impedance and electrical gain analysis using a finite-element method. Mechanical displacement and electric potential of the transformer at the calculated resonance frequency are used to calculate the loss distribution of the transformer. Temperature distribution using discretized heat transfer equation is calculated from the obtained losses of the transformer. Properties of the piezoelectric material, dependent on the temperature field, are measured to recalculate the losses, temperature distribution, and new resonance characteristics of the transformer. Iterative method is adopted to recalculate the losses and resonance frequency due to the changes of the material constants from temperature increase. Computed temperature distributions and new resonance characteristics of the transformer at steady-state temperature are verified by comparison with experimental results.

Experimental and theoretical investigation of temperature effects on an interbedded betavoltaic employing epitaxial Si and bidirectional (63)Ni.

PubMed

Liu, Yunpeng; Tang, Xiaobin; Xu, Zhiheng; Hong, Liang; Chen, Da

2014-12-01

The performance of an interbedded betavoltaic employing epitaxial Si and bidirectional (63)Ni was measured and calculated at various temperatures. The experimental results indicate that the temperature dependence of the performance of interbedded betavoltaics is similar to that of monolayer betavoltaics: Voc and Pmax decrease approximately linearly with increasing temperature at low temperatures of 213.15-253.15K and decrease exponentially with increasing temperature at high temperatures of 253.15-333.15K. However, the calculation results indicate that the temperature dependences of Voc and Pmax are always linear at both high and low temperatures. Isc increases slightly with increasing temperature in both experiment and calculation. Copyright © 2014 Elsevier Ltd. All rights reserved.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

Elastic and transport properties of topological semimetal ZrTe

NASA Astrophysics Data System (ADS)

Guo, San-Dong; Wang, Yue-Hua; Lu, Wan-Li

2017-11-01

Topological semimetals may have substantial applications in electronics, spintronics, and quantum computation. Recently, ZrTe was predicted as a new type of topological semimetal due to the coexistence of Weyl fermions and massless triply degenerate nodal points. In this work, the elastic and transport properties of ZrTe are investigated by combining the first-principles calculations and semiclassical Boltzmann transport theory. Calculated elastic constants prove the mechanical stability of ZrTe, and the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio also are calculated. It is found that spin-orbit coupling (SOC) has slightly enhanced effects on the Seebeck coefficient, which along the a(b) and c directions for pristine ZrTe at 300 K is 46.26 μVK-1 and 80.20 μVK-1, respectively. By comparing the experimental electrical conductivity of ZrTe (300 K) with the calculated value, the scattering time is determined as 1.59 × 10-14 s. The predicted room-temperature electronic thermal conductivity along the a(b) and c directions is 2.37 {{Wm}}-1{{{K}}}-1 and 2.90 {{Wm}}-1{{{K}}}-1, respectively. The room-temperature lattice thermal conductivity is predicted as 17.56 {{Wm}}-1{{{K}}}-1 and 43.08 {{Wm}}-1{{{K}}}-1 along the a(b) and c directions, showing very strong anisotropy. Calculated results show that isotope scattering produces an observable effect on lattice thermal conductivity. To observably reduce lattice thermal conductivity by nanostructures, the characteristic length should be smaller than 70 nm, based on cumulative lattice thermal conductivity with respect to the phonon mean free path (MFP) at 300 K. It is noted that the average room-temperature lattice thermal conductivity of ZrTe is slightly higher than that of isostructural MoP, which is due to larger phonon lifetimes and smaller Grüneisen parameters. Finally, the total thermal conductivity as a function of temperature is predicted for pristine ZrTe. Our works provide valuable information for ZrTe-based nano-electronics devices, and motivate further experimental works to study elastic and transport properties of ZrTe.

First-Principles Study of Antimony Doping Effects on the Iron-Based Superconductor CaFe(SbxAs1-x)2

NASA Astrophysics Data System (ADS)

Nagai, Yuki; Nakamura, Hiroki; Machida, Masahiko; Kuroki, Kazuhiko

2015-09-01

We study antimony doping effects on the iron-based superconductor CaFe(SbxAs1-x)2 by using the first-principles calculation. The calculations reveal that the substitution of a doped antimony atom into As of the chainlike As layers is more stable than that into FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers, which only exist in the novel 112 system, is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated band structures with and without the antimony doping are similar to each other within our framework.

A simple method to incorporate water vapor absorption in the 15 microns remote temperature sounding

NASA Technical Reports Server (NTRS)

Dallu, G.; Prabhakara, C.; Conhath, B. J.

1975-01-01

The water vapor absorption in the 15 micron CO2 band, which can affect the remotely sensed temperatures near the surface, are estimated with the help of an empirical method. This method is based on the differential absorption properties of the water vapor in the 11-13 micron window region and does not require a detailed knowledge of the water vapor profile. With this approach Nimbus 4 IRIS radiance measurements are inverted to obtain temperature profiles. These calculated profiles agree with radiosonde data within about 2 C.

Note: Simultaneous determination of local temperature and thickness of heated cantilevers using two-wavelength thermoreflectance.

PubMed

Park, Heeseung; Lee, Bong Jae; Lee, Jungchul

2014-03-01

In this work, we have demonstrated that two-wavelength thermoreflectance technique can be used to characterize the local thickness and temperature of heated cantilevers at steady-state operation. By taking the ratio of reflectances for two lasers with different wavelengths, the geometrical factor causing the mismatch between experimentally measured and theoretically calculated reflectances was eliminated. Based on the fitting analysis of the reflectance ratio of two wavelengths at various input powers to the heated cantilevers, the local temperature and thickness could be unambiguously determined.

System and method for pre-cooling of buildings

DOEpatents

Springer, David A.; Rainer, Leo I.

2011-08-09

A method for nighttime pre-cooling of a building comprising inputting one or more user settings, lowering the indoor temperature reading of the building during nighttime by operating an outside air ventilation system followed, if necessary, by a vapor compression cooling system. The method provides for nighttime pre-cooling of a building that maintains indoor temperatures within a comfort range based on the user input settings, calculated operational settings, and predictions of indoor and outdoor temperature trends for a future period of time such as the next day.

Transient conduction-radiation analysis of an absolute active cavity radiometer using finite elements

NASA Technical Reports Server (NTRS)

Mahan, J. R.; Kowsary, F.; Tira, N.; Gardiner, B. D.

1987-01-01

A NASA-developed finite element-based model of a generic active cavity radiometer (ACR) has been developed in order to study the dependence on operating temperature of the closed-loop and open-loop transient response of the instrument. Transient conduction within the sensing element is explored, and the transient temperature distribution resulting from the application of a time-varying radiative boundary condition is calculated. The results verify the prediction that operation of an ACR at cryogenic temperatures results in large gains in frequency response.

Body temperature rhythm and control of the time of the best physical condition by performing physical labor.

PubMed

Imafuku, Michio

2016-01-01

The initial examination of a male subject's body temperature revealed that it was highest during the evening. Based on this observation, I measured grasping power, calculation speed, performance time on a light sensory task and body temperature, all of which were highest or best during the evening. The time of this subject's best physical condition shifted from the evening to morning hours when the subject executed hard physical labor in the morning, and the shifted phase was maintained after the termination of the labor period.

Spectroscopic studies of clusterization of methanol molecules isolated in a nitrogen matrix

NASA Astrophysics Data System (ADS)

Vaskivskyi, Ye.; Doroshenko, I.; Chernolevska, Ye.; Pogorelov, V.; Pitsevich, G.

2017-12-01

IR absorption spectra of methanol isolated in a nitrogen matrix are recorded at temperatures ranging from 9 to 34 K. The changes in the spectra with increasing matrix temperature are analyzed. Based on quantum-chemical calculations of the geometric and spectral parameters of different methanol clusters, the observed absorption bands are identified. The cluster composition of the sample is determined at each temperature. It is shown that as the matrix is heated there is a redistribution among the different cluster structures in the sample, from smaller to larger clusters.

Cloud Radiative Effect to Downward Longwave Radiation in the Polar Regions

NASA Astrophysics Data System (ADS)

Yamada, K.; Hayasaka, T.

2014-12-01

Downward longwave radiation is important factor to affect climate change. In polar regions, estimation of the radiative effect of cloud on the downward longwave radiation has large uncertainty. Relatively large cloud effect to the radiation occurs there due to low temperature, small amount of water vapor, and strong inversion layer. The cloud effect is, however, not evaluated sufficiently because the long term polar night and high surface albedo make satellite retrieval difficult. The intent of the present study is to quantify cloud radiative effect for downward longwave radiation in the polar regions by in-situ observation and radiative transfer calculation. The observation sites in this study are Ny-Ålesund (NYA), Syowa (SYO), and South Pole (SPO). These stations belong to the Baseline Surface Radiation Network. The period of data analysis is from 2003 to 2012. The effect of cloud on the downward longwave radiation is evaluated by subtraction of calculated downward longwave radiation under clear-sky condition from observed value under all-sky condition. Radiative transfer model was used for the evaluation of clear sky radiation with vertical temperature and humidity profile obtained by radiosonde observations. Calculated result shows good correlation with observation under clear-sky condition. The RMSE is +0.83±5.0. The cloud effect varied from -10 - +110 W/m2 (-10 - +40 %). Cloud effect increased with increasing of cloud fraction and decreasing of cloud base height and precipitable water. In SYO negative effects were sometimes obtained. The negative cloud effect emerged under dry and temperature inversion condition lower than 2 km. One of reasons of negative effect is considered to be existence of cloud at temperature inversion altitude. When the cloud effect is smaller than -5 W/m2 (standard deviation between calculation and observation), 50 % of them have a condition with cloud base height estimated by micro pulse lidar lower than 2 km.

Assessment of impacts of climate change on gender in the context of Nepal

NASA Astrophysics Data System (ADS)

Paudel, R.; Acharya, A.

2016-12-01

Climate change and its impact on gender in the context of Nepal has not been clearly understood due to lack of proper scientific research in terms of gender and climate change. Climate induced disasters such as droughts, floods, GLOFs, and landslides affect men and women differently. This study is conducted to analyze the scenario of gender equality, and impacts of climate change on gender in Nepal. This study also identifies gender based adaptation approaches through the use of observed climate data, and projected and modeled demographic data such as Adolescent Fertility Rate, Labor Force Participation Rate, and Maternal Mortality Ratio. The major tasks of this project include the calculation of Gender Inequality Index (GII), trend analysis and correlation between GII and temperature, that helps to evaluate the women vulnerability and identify the gender based adaptation interventions in Nepal. The required data on gender and temperature are obtained from World Bank and Department of Hydrology and Meteorology, Nepal. GII is calculated for almost 26 years starting from the year 1990 by utilizing a tool "Calculating the Indices using Excel" provided through the UNDP. The Reproductive Health Index (RHI), Empowerment Index (EI), and Labor Market Index (LMI) that are required to determine GII are also calculated through the use of same tool. The trend analysis shows that GII follows a decreasing trend indicating higher gender equality. The correlation analysis shows the temperature positively correlated with RHI (r=0.64), EI Female (r=0.61), and EI Male (r=0.73). In case of LMI, temperature is positively correlated with female (r=0.14) and negatively correlated with male (r=-0.57). The analysis depicts negative correlation (r=-0.68) between climate change and GII. This research will provide some valuable insights in the research relating to gender and climate change that could help gender advocates and policymakers in developing further plans for women empowerment.

Subsurface temperatures and geothermal gradients on the north slope of Alaska

USGS Publications Warehouse

Collett, T.S.; Bird, K.J.; Magoon, L.B.

1993-01-01

On the North Slope of Alaska, geothermal gradient data are available from high-resolution, equilibrated well-bore surveys and from estimates based on well-log identification of the base of ice-bearing permafrost. A total of 46 North Slope wells, considered to be in or near thermal equilibrium, have been surveyed with high-resolution temperatures devices and geothermal gradients can be interpreted directly from these recorded temperature profiles. To augment the limited North Slope temperature data base, a new method of evaluating local geothermal gradients has been developed. In this method, a series of well-log picks for the base of the ice-bearing permafrost from 102 wells have been used, along with regional temperature constants derived from the high-resolution stabilized well-bore temperature surveys, to project geothermal gradients. Geothermal gradients calculated from the high-resolution temperature surveys generally agree with those projected from known ice-bearing permafrost depths over most of the North Slope. Values in the ice-bearing permafrost range from ??? 1.5??C 100 m in the Prudhoe Bay area to ??? 4.5??C 100 m in the east-central portion of the National Petroleum Reserve in Alaska. Geothermal gradients below the ice-bearing permafrost sequence range from ??? 1.6??C 100 m to ??? 5.2??C 100 m. ?? 1993.

On the thermodynamic properties of thermal plasma in the flame kernel of hydrocarbon/air premixed gases

NASA Astrophysics Data System (ADS)

Askari, Omid; Beretta, Gian Paolo; Eisazadeh-Far, Kian; Metghalchi, Hameed

2016-07-01

Thermodynamic properties of hydrocarbon/air plasma mixtures at ultra-high temperatures must be precisely calculated due to important influence on the flame kernel formation and propagation in combusting flows and spark discharge applications. A new algorithm based on the complete chemical equilibrium assumption is developed to calculate the ultra-high temperature plasma composition and thermodynamic properties, including enthalpy, entropy, Gibbs free energy, specific heat at constant pressure, specific heat ratio, speed of sound, mean molar mass, and degree of ionization. The method is applied to compute the thermodynamic properties of H2/air and CH4/air plasma mixtures for different temperatures (1000-100 000 K), different pressures (10-6-100 atm), and different fuel/air equivalence ratios within flammability limit. In calculating the individual thermodynamic properties of the atomic species needed to compute the complete equilibrium composition, the Debye-Huckel cutoff criterion has been used for terminating the series expression of the electronic partition function so as to capture the reduction of the ionization potential due to pressure and the intense connection between the electronic partition function and the thermodynamic properties of the atomic species and the number of energy levels taken into account. Partition functions have been calculated using tabulated data for available atomic energy levels. The Rydberg and Ritz extrapolation and interpolation laws have been used for energy levels which are not observed. The calculated plasma properties are then presented as functions of temperature, pressure and equivalence ratio, in terms of a new set of thermodynamically self-consistent correlations that are shown to provide very accurate fits suitable for efficient use in CFD simulations. Comparisons with existing data for air plasma show excellent agreement.

Differences between true mean temperatures and means calculated with four different approaches: a case study from three Croatian stations

NASA Astrophysics Data System (ADS)

Bonacci, Ognjen; Željković, Ivana

2018-01-01

Different countries use varied methods for daily mean temperature calculation. None of them assesses precisely the true daily mean temperature, which is defined as the integral of continuous temperature measurements in a day. Of special scientific as well as practical importance is to find out how temperatures calculated by different methods and approaches deviate from the true daily mean temperature. Five mean daily temperatures were calculated (T0, T1, T2, T3, T4) using five different equations. The mean of 24-h temperature observations during the calendar day is accepted to represent the true, daily mean T0. The differences Δ i between T0 and four other mean daily temperatures T1, T2, T3, and T4 were calculated and analysed. In the paper, analyses were done with hourly data measured in a period from 1 January 1999 to 31 December 2014 (149,016 h, 192 months and 16 years) at three Croatian meteorological stations. The stations are situated in distinct climatological areas: Zagreb Grič in a mild climate, Zavižan in the cold mountain region and Dubrovnik in the hot Mediterranean. Influence of fog on the temperature is analysed. Special attention is given to analyses of extreme (maximum and minimum) daily differences occurred at three analysed stations. Selection of the fixed local hours, which is in use for calculation of mean daily temperature, plays a crucial role in diminishing of bias from the true daily temperature.

Operating temperatures of open-rack installed photovoltaic inverters

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

Zhang, Z.; Wang, L.; Kurtz, S.

This paper presents a model for evaluating the heat-sink and component temperatures of open-rack installed photovoltaic inverters. These temperatures can be used for predicting inverter reliability. Inverter heat-sink temperatures were measured for inverters connected to three grid-connected PV (photovoltaic) test systems in Golden, Colorado, US. A model is proposed for calculating the inverter heat-sink temperature based on the ambient temperature, the ratio of the consumed power to the rated power of the inverter, and the measured wind speed. To verify and study this model, more than one year of inverter DC/AC power, irradiance, wind speed, and heat sink temperature risemore » data were collected and analyzed. The model is shown to be accurate in predicting average inverter temperatures, but will require further refinement for prediction of transient temperatures.« less

FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression

NASA Astrophysics Data System (ADS)

Sha, Xianwei; Cohen, R. E.

2010-09-01

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.

Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures

NASA Technical Reports Server (NTRS)

Svehla, Roger A.

1962-01-01

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

Calculation of the rate constant for state-selected recombination of H+O2(v) as a function of temperature and pressure

NASA Astrophysics Data System (ADS)

Teitelbaum, Heshel; Caridade, Pedro J. S. B.; Varandas, António J. C.

2004-06-01

Classical trajectory calculations using the MERCURY/VENUS code have been carried out on the H+O2 reactive system using the DMBE-IV potential energy surface. The vibrational quantum number and the temperature were selected over the ranges v=0 to 15, and T=300 to 10 000 K, respectively. All other variables were averaged. Rate constants were determined for the energy transfer process, H+O2(v)-->H+O2(v''), for the bimolecular exchange process, H+O2(v)-->OH(v')+O, and for the dissociative process, H+O2(v)-->H+O+O. The dissociative process appears to be a mere extension of the process of transferring large amounts of energy. State-to-state rate constants are given for the exchange reaction, and they are in reasonable agreement with previous results, while the energy transfer and dissociative rate constants have never been reported previously. The lifetime distributions of the HO2 complex, calculated as a function of v and temperature, were used as a basis for determining the relative contributions of various vibrational states of O2 to the thermal rate coefficients for recombination at various pressures. This novel approach, based on the complex's ability to survive until it collides in a secondary process with an inert gas, is used here for the first time. Complete falloff curves for the recombination of H+O2 are also calculated over a wide range of temperatures and pressures. The combination of the two separate studies results in pressure- and temperature-dependent rate constants for H+O2(v)(+Ar)⇄HO2(+Ar). It is found that, unlike the exchange reaction, vibrational and rotational-translational energy are liabilities in promoting recombination.

Thermoelectric power factor of La0.9M0.1FeO3 (M = Ca and Ba) system: Structural, band gap and electrical transport evaluations

NASA Astrophysics Data System (ADS)

Karthikeyan, N.; Kumar, R. Ramesh; Jaiganesh, G.; Sivakumar, K.

2018-01-01

The search for thermoelectric materials has been incredibly increased due to the increase in global energy demand. Hence the present work focus on preparation and characterization of thermal transport phenomena of pure and Ba/Ca substituted perovskite LaFeO3 orthoferrite system. The conventional solid state reaction technique is utilized for the preparation of LaFeO3 and La0.9M0.1FeO3 (M = Ca and Ba) compounds. Crystal structure analyses of the prepared samples are analyses using Rietveld refinement process which confirms the orthoferrite crystal structure of all the prepared compounds with induced distortion in position of atoms by the incorporation of substituent atoms. The electronic structure calculations are performed by VASP. As the LaFeO3 compound is a strongly energy correlated system, the Density Functional Theory (DFT) calculations are performed by DFT + U (Hubbard function) method. The computed band gap values are compared with the energy gap values calculated from UV-Vis spectral analysis. Electrical conductivity measurement and Arrhenius behavior for the temperature range of room temperature to 650 K are analyzed and the drift increase in conductivity with respect to temperature is due to the thermally activated mobility of charge carriers. Temperature dependent thermopower analysis is also examined using homemade seebeck coefficient measurement system. The calculation of thermoelectric power factor reveals that the Ba substituted LaFeO3 compound show highest power factor value of 3.73 μW/K2 cm at higher temperature and the superior power factor values observed in the Ba substituted compound determine the material's capability in power generating devices based on thermoelectric effect.

New method of noncontact temperature measurement in on-line textile production

NASA Astrophysics Data System (ADS)

Cheng, Xianping; Song, Xing-Li; Deng, Xing-Zhong

1993-09-01

Based on the condition of textile production the method of infrared non-contact temperature measurement is adcpted in the heat-setting and drying heat-treatment process . This method is used to monitor the moving cloth. The temperature of the cloth is displayed rapidly and exactly. The principle of the temperature measurement is analysed theoretically in this paper. Mathematical analysis and calculation are used for introducing signal transmitting method. Adopted method of combining software with hardware the temperature is corrected and compensated with the aid of a single-chip microcomputer. The results of test indicate that the application of temperature measurement instrument provides reliable parameters in the quality control. And it is an important measure on improving the quality of products.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng

2015-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Equation of state of detonation products based on statistical mechanical theory

NASA Astrophysics Data System (ADS)

Zhao, Yanhong; Liu, Haifeng; Zhang, Gongmu; Song, Haifeng; Iapcm Team

2013-06-01

The equation of state (EOS) of gaseous detonation products is calculated using Ross's modification of hard-sphere variation theory and the improved one-fluid van der Waals mixture model. The condensed phase of carbon is a mixture of graphite, diamond, graphite-like liquid and diamond-like liquid. For a mixed system of detonation products, the free energy minimization principle is used to calculate the equilibrium compositions of detonation products by solving chemical equilibrium equations. Meanwhile, a chemical equilibrium code is developed base on the theory proposed in this article, and then it is used in the three typical calculations as follow: (i) Calculation for detonation parameters of explosive, the calculated values of detonation velocity, the detonation pressure and the detonation temperature are in good agreement with experimental ones. (ii) Calculation for isentropic unloading line of RDX explosive, whose starting points is the CJ point. Comparison with the results of JWL EOS it is found that the calculated value of gamma is monotonically decreasing using the presented theory in this paper, while double peaks phenomenon appears using JWL EOS.

Effects of environmental conditions on onset of xylem growth in Pinus sylvestris under drought.

PubMed

Swidrak, Irene; Gruber, Andreas; Kofler, Werner; Oberhuber, Walter

2011-05-01

We determined the influence of environmental factors (air and soil temperature, precipitation, photoperiod) on onset of xylem growth in Scots pine (Pinus sylvestris L.) within a dry inner Alpine valley (750 m a.s.l., Tyrol, Austria) by repeatedly sampling micro-cores throughout 2007-10 at two sites (xeric and dry-mesic) at the start of the growing season. Temperature sums were calculated in degree-days (DD) ≥5 °C from 1 January and 20 March, i.e., spring equinox, to account for photoperiodic control of release from winter dormancy. Threshold temperatures at which xylogenesis had a 0.5 probability of being active were calculated by logistic regression. Onset of xylem growth, which was not significantly different between the xeric and dry-mesic sites, ranged from mid-April in 2007 to early May in 2008. Among most study years, statistically significant differences (P<0.05) in onset of xylem growth were detected. Mean air temperature sums calculated from 1 January until onset of xylem growth were 230 ± 44 DD (mean ± standard deviation) at the xeric site and 205 ± 36 DD at the dry-mesic site. Temperature sums calculated from spring equinox until onset of xylem growth showed somewhat less variability during the 4-year study period, amounting to 144 ± 10 and 137 ± 12 DD at the xeric and dry-mesic sites, respectively. At both sites, xylem growth was active when daily minimum, mean and maximum air temperatures were 5.3, 10.1 and 16.2 °C, respectively. Soil temperature thresholds and DD until onset of xylem growth differed significantly between sites, indicating minor importance of root-zone temperature for onset of xylem growth. Although spring precipitation is known to limit radial growth in P. sylvestris exposed to a dry inner Alpine climate, the results of this study revealed that (i) a daily minimum air temperature threshold for onset of xylem growth in the range 5-6 °C exists and (ii) air temperature sum rather than precipitation or soil temperature triggers start of xylem growth. Based on these findings, we suggest that drought stress forces P. sylvestris to draw upon water reserves in the stem for enlargement of first tracheids after cambial resumption in spring. © The Author 2011. Published by Oxford University Press. All rights reserved.

Effects of environmental conditions on onset of xylem growth in Pinus sylvestris under drought

PubMed Central

Swidrak, Irene; Gruber, Andreas; Kofler, Werner; Oberhuber, Walter

2012-01-01

Summary We determined influence of environmental factors (air and soil temperature, precipitation, photoperiod) on onset of xylem growth in Scots pine (Pinus sylvestris L.) within a dry inner Alpine valley (750 m a.s.l., Tyrol, Austria) by repeatedly sampling micro-cores throughout 2007-2010 at two sites (xeric and dry-mesic) at the start of the growing season. Temperature sums were calculated in degree-days (DD) ≥ 5 °C from 1 January and 20 March, i.e. spring equinox, to account for photoperiodic control of release from winter dormancy. Threshold temperatures at which xylogenesis had a 0.5 probability of being active were calculated by logistic regression. Onset of xylem growth, which was not significantly different between the xeric and dry-mesic site, ranged from mid-April in 2007 to early May in 2008. Among most study years statistically significant differences (P < 0.05) in onset of xylem growth were detected. Mean air temperature sums calculated from 1 January until onset of xylem growth were 230 ± 44 DD (mean ± standard deviation) at the xeric and 205 ± 36 DD at the dry-mesic site. Temperature sums calculated from spring equinox until onset of xylem growth showed quite less variability during the four year study period amounting to 144 ± 10 and 137 ± 12 DD at the xeric and dry-mesic site, respectively. At both sites xylem growth was active when daily minimum, mean and maximum air temperatures were 5.3, 10.1 and 16.2 °C, respectively. Soil temperature thresholds and DD until onset of xylem growth differed significantly between sites indicating minor importance of root-zone temperature for onset of xylem growth. Although spring precipitation is known to limit radial growth in P. sylvestris exposed to dry inner Alpine climate, results of this study revealed that (i) a daily minimum air temperature threshold for onset of xylem growth in the range of 5-6 °C exists and (ii) air temperature sum rather than precipitation or soil temperature triggers start of xylem growth. Based on these findings we suggest that drought stress forces P. sylvestris to draw upon water reserves in the stem for enlargement of first tracheids after cambial resumption in spring. PMID:21593011

Neural and Neural Gray-Box Modeling for Entry Temperature Prediction in a Hot Strip Mill

NASA Astrophysics Data System (ADS)

Barrios, José Angel; Torres-Alvarado, Miguel; Cavazos, Alberto; Leduc, Luis

2011-10-01

In hot strip mills, initial controller set points have to be calculated before the steel bar enters the mill. Calculations rely on the good knowledge of rolling variables. Measurements are available only after the bar has entered the mill, and therefore they have to be estimated. Estimation of process variables, particularly that of temperature, is of crucial importance for the bar front section to fulfill quality requirements, and the same must be performed in the shortest possible time to preserve heat. Currently, temperature estimation is performed by physical modeling; however, it is highly affected by measurement uncertainties, variations in the incoming bar conditions, and final product changes. In order to overcome these problems, artificial intelligence techniques such as artificial neural networks and fuzzy logic have been proposed. In this article, neural network-based systems, including neural-based Gray-Box models, are applied to estimate scale breaker entry temperature, given its importance, and their performance is compared to that of the physical model used in plant. Several neural systems and several neural-based Gray-Box models are designed and tested with real data. Taking advantage of the flexibility of neural networks for input incorporation, several factors which are believed to have influence on the process are also tested. The systems proposed in this study were proven to have better performance indexes and hence better prediction capabilities than the physical models currently used in plant.

Method of controlling temperature of a thermoelectric generator in an exhaust system

DOEpatents

Prior, Gregory P; Reynolds, Michael G; Cowgill, Joshua D

2013-05-21

A method of controlling the temperature of a thermoelectric generator (TEG) in an exhaust system of an engine is provided. The method includes determining the temperature of the heated side of the TEG, determining exhaust gas flow rate through the TEG, and determining the exhaust gas temperature through the TEG. A rate of change in temperature of the heated side of the TEG is predicted based on the determined temperature, the determined exhaust gas flow rate, and the determined exhaust gas temperature through the TEG. Using the predicted rate of change of temperature of the heated side, exhaust gas flow rate through the TEG is calculated that will result in a maximum temperature of the heated side of the TEG less than a predetermined critical temperature given the predicted rate of change in temperature of the heated side of the TEG. A corresponding apparatus is provided.

Temperature effects on quasi-isolated conjugated polymers as revealed by temperature-dependent optical spectra of 16-mer oligothiophene diluted in a sold matrix.

PubMed

Kanemoto, Katsuichi; Akai, Ichiro; Sugisaki, Mitsuru; Hashimoto, Hideki; Karasawa, Tsutomu; Negishi, Nobukazu; Aso, Yoshio

2009-06-21

Temperature dependences (4-300 K) of photoluminescence (PL) and absorption spectra of 16-mer oligothiophene (16 T) extremely diluted in polypropylene (PP) have been investigated in order to clarify temperature effects on quasi-isolated conjugated polymers. The PL and absorption spectra are found to blueshift with increasing temperature. The reason for the blueshift is discussed by comparing models based on the refractive index of the solvent (PP) and on the thermal conformational change of 16 T. The blueshift is concluded to result from the thermal conformational change. Time-resolved PL spectra show a redshift of PL band following photoexcitation (spectral migration). The amount of the migration is shown to increase with increasing temperature. The increased migration is concluded to be due to the thermal conformational change. The temperature dependence of the effective conjugation length (ECL) of 16 T is calculated for the absorption and PL transitions. The calculation suggests that ECL is reduced at room temperature to two-thirds of the intrinsic chain length. The activation energy of the conformational change is estimated to be 22.4 meV from the temperature dependence of ECL. We demonstrate that the steady-state PL spectra are well reproduced by simple Franck-Condon analyses using a single Huang-Ryes factor over a wide temperature range. The analyses reveal features of temperature dependence in important spectral parameters such as the Stokes shift, linewidth, and Huang-Ryes factor.

Interior Temperature Measurement Using Curved Mercury Capillary Sensor Based on X-ray Radiography

NASA Astrophysics Data System (ADS)

Chen, Shuyue; Jiang, Xing; Lu, Guirong

2017-07-01

A method was presented for measuring the interior temperature of objects using a curved mercury capillary sensor based on X-ray radiography. The sensor is composed of a mercury bubble, a capillary and a fixed support. X-ray digital radiography was employed to capture image of the mercury column in the capillary, and a temperature control system was designed for the sensor calibration. We adopted livewire algorithms and mathematical morphology to calculate the mercury length. A measurement model relating mercury length to temperature was established, and the measurement uncertainty associated with the mercury column length and the linear model fitted by least-square method were analyzed. To verify the system, the interior temperature measurement of an autoclave, which is totally closed, was taken from 29.53°C to 67.34°C. The experiment results show that the response of the system is approximately linear with an uncertainty of maximum 0.79°C. This technique provides a new approach to measure interior temperature of objects.

High-Temperature Thermal Conductivity Measurement Apparatus Based on Guarded Hot Plate Method

NASA Astrophysics Data System (ADS)

Turzo-Andras, E.; Magyarlaki, T.

2017-10-01

An alternative calibration procedure has been applied using apparatus built in-house, created to optimize thermal conductivity measurements. The new approach compared to those of usual measurement procedures of thermal conductivity by guarded hot plate (GHP) consists of modified design of the apparatus, modified position of the temperature sensors and new conception in the calculation method, applying the temperature at the inlet section of the specimen instead of the temperature difference across the specimen. This alternative technique is suitable for eliminating the effect of thermal contact resistance arising between a rigid specimen and the heated plate, as well as accurate determination of the specimen temperature and of the heat loss at the lateral edge of the specimen. This paper presents an overview of the specific characteristics of the newly developed "high-temperature thermal conductivity measurement apparatus" based on the GHP method, as well as how the major difficulties are handled in the case of this apparatus, as compared to the common GHP method that conforms to current international standards.

Numerical simulation of high intensity focused ultrasound temperature distribution for transcranial brain therapy

NASA Astrophysics Data System (ADS)

Zhang, Qian; Wang, Yizhe; Zhou, Wenzheng; Zhang, Ji; Jian, Xiqi

2017-03-01

To provide a reference for the HIFU clinical therapeutic planning, the temperature distribution and lesion volume are analyzed by the numerical simulation. The adopted numerical simulation is based on a transcranial ultrasound therapy model, including an 8 annular-element curved phased array transducer. The acoustic pressure and temperature elevation are calculated by using the approximation of Westervelt Formula and the Pennes Heat Transfer Equation. In addition, the Time Reversal theory and eliminating hot spot technique are combined to optimize the temperature distribution. With different input powers and exposure times, the lesion volume is evaluated based on temperature threshold theory. The lesion region could be restored at the expected location by the time reversal theory. Although the lesion volume reduces after eliminating the peak temperature in the skull and more input power and exposure time is required, the injury of normal tissue around skull could be reduced during the HIFU therapy. The prediction of thermal deposition in the skull and the lesion region could provide a reference for clinical therapeutic dose.

Measuring opto-thermal parameters of basalt fibers using digital holographic microscopy.

PubMed

Yassien, Khaled M; Agour, Mostafa

2017-02-01

A method for studying the effect of temperature on the optical properties of basalt fiber is presented. It is based on recording a set of phase-shifted digital holograms for the sample under the test. The holograms are obtained utilizing a system based on Mach-Zehnder interferometer, where the fiber sample inserted in an immersion liquid is placed within a temperature controlled chamber. From the recorded digital holograms the optical path differences which are used to calculate the refractive indices are determined. The accuracy in the measurement of refractive indices is in the range of 4 × 10 -4 . The influence of temperature on the dispersion parameters, polarizability per unit volume and dielectric susceptibility are also obtained. Moreover, the values of dispersion and oscillation energies and Cauchy's constants are provided at different temperatures. © 2016 Wiley Periodicals, Inc.

Temperature Sensitivity as a Microbial Trait Using Parameters from Macromolecular Rate Theory

PubMed Central

Alster, Charlotte J.; Baas, Peter; Wallenstein, Matthew D.; Johnson, Nels G.; von Fischer, Joseph C.

2016-01-01

The activity of soil microbial extracellular enzymes is strongly controlled by temperature, yet the degree to which temperature sensitivity varies by microbe and enzyme type is unclear. Such information would allow soil microbial enzymes to be incorporated in a traits-based framework to improve prediction of ecosystem response to global change. If temperature sensitivity varies for specific soil enzymes, then determining the underlying causes of variation in temperature sensitivity of these enzymes will provide fundamental insights for predicting nutrient dynamics belowground. In this study, we characterized how both microbial taxonomic variation as well as substrate type affects temperature sensitivity. We measured β-glucosidase, leucine aminopeptidase, and phosphatase activities at six temperatures: 4, 11, 25, 35, 45, and 60°C, for seven different soil microbial isolates. To calculate temperature sensitivity, we employed two models, Arrhenius, which predicts an exponential increase in reaction rate with temperature, and Macromolecular Rate Theory (MMRT), which predicts rate to peak and then decline as temperature increases. We found MMRT provided a more accurate fit and allowed for more nuanced interpretation of temperature sensitivity in all of the enzyme × isolate combinations tested. Our results revealed that both the enzyme type and soil isolate type explain variation in parameters associated with temperature sensitivity. Because we found temperature sensitivity to be an inherent and variable property of an enzyme, we argue that it can be incorporated as a microbial functional trait, but only when using the MMRT definition of temperature sensitivity. We show that the Arrhenius metrics of temperature sensitivity are overly sensitive to test conditions, with activation energy changing depending on the temperature range it was calculated within. Thus, we propose the use of the MMRT definition of temperature sensitivity for accurate interpretation of temperature sensitivity of soil microbial enzymes. PMID:27909429

Thermal analysis of injection beam dump of high-intensity rapid-cycling synchrotron in J-PARC

NASA Astrophysics Data System (ADS)

Kamiya, J.; Saha, P. K.; Yamamoto, K.; Kinsho, M.; Nihei, T.

2017-10-01

The beam dump at the beam injection area in the J-PARC 3-GeV rapid cycling synchrotron (RCS) accepts beams that pass through the charge exchange foil without ideal electron stripping during the multi-turn beam injection. The injection beam dump consists of the beam pipe, beam stopper, radiation shield, and cooling mechanism. The ideal beam power into the injection beam dump is 400 W in the case of design RCS extraction beam power of 1 MW with a healthy foil, which has 99.7 % charge stripping efficiency. On the other hand, as a radiation generator, the RCS is permitted to be operated with maximum average beam power of 4 kW into the injection beam dump based on the radiation shielding calculation, in consideration of lower charge stripping efficiency due to the foil deterioration. In this research, to evaluate the health of the RCS injection beam dump system from the perspective of the heat generation, a thermal analysis was performed based on the actual configuration with sufficiently large region, including the surrounding concrete and soil. The calculated temperature and heat flux density distribution showed the validity of the mesh spacing and model range. The calculation result showed that the dumped 4 kW beam causes the temperature to increase up to 330, 400, and 140 °C at the beam pipe, beam stopper, and radiation shield, respectively. Although these high temperatures induce stress in the constituent materials, the calculated stress values were lower than the ultimate tensile strength of each material. Transient temperature analysis of the beam stopper, which simulated the sudden break of the charge stripper foil, demonstrated that one bunched beam pulse with the maximum beam power does not lead to a serious rise in the temperature of the beam stopper. Furthermore, from the measured outgassing rate of stainless steel at high temperature, the rise in beam line pressure due to additive outgassing from the heated beam pipe was estimated to have a negligible effect on beam line pressure. The flow and results of the evaluation in this analysis would provide a good indication for both the verification of the existing beam dumps, and the design of beam dumps in new accelerators with higher intensity beam.

Interaction effects in Aharonov-Bohm-Kondo rings

NASA Astrophysics Data System (ADS)

Komijani, Yashar; Yoshii, Ryosuke; Affleck, Ian

2013-12-01

We study the conductance through an Aharonov-Bohm ring, containing a quantum dot in the Kondo regime in one arm, at finite temperature and arbitrary electronic density. We develop a general method for this calculation based on changing the basis to the screening and nonscreening channels. We show that an unusual term appears in the conductance, involving the connected four-point Green's function of the conduction electrons. However, this term and the terms quadratic in the T matrix can be eliminated at sufficiently low temperatures, leading to an expression for the conductance linear in the Kondo T matrix. Explicit results are given for temperatures that are high compared to the Kondo temperature.

Nuclear Deformation at Finite Temperature

NASA Astrophysics Data System (ADS)

Alhassid, Y.; Gilbreth, C. N.; Bertsch, G. F.

2014-12-01

Deformation, a key concept in our understanding of heavy nuclei, is based on a mean-field description that breaks the rotational invariance of the nuclear many-body Hamiltonian. We present a method to analyze nuclear deformations at finite temperature in a framework that preserves rotational invariance. The auxiliary-field Monte Carlo method is used to generate a statistical ensemble and calculate the probability distribution associated with the quadrupole operator. Applying the technique to nuclei in the rare-earth region, we identify model-independent signatures of deformation and find that deformation effects persist to temperatures higher than the spherical-to-deformed shape phase-transition temperature of mean-field theory.

Influence of stem temperature changes on heat pulse sap flux density measurements.

PubMed

Vandegehuchte, Maurits W; Burgess, Stephen S O; Downey, Alec; Steppe, Kathy

2015-04-01

While natural spatial temperature gradients between measurement needles have been thoroughly investigated for continuous heat-based sap flow methods, little attention has been given to how natural changes in stem temperature impact heat pulse-based methods through temporal rather than spatial effects. By modelling the theoretical equation for both an ideal instantaneous pulse and a step pulse and applying a finite element model which included actual needle dimensions and wound effects, the influence of a varying stem temperature on heat pulse-based methods was investigated. It was shown that the heat ratio (HR) method was influenced, while for the compensation heat pulse and Tmax methods changes in stem temperatures of up to 0.002 °C s(-1) did not lead to significantly different results. For the HR method, rising stem temperatures during measurements led to lower heat pulse velocity values, while decreasing stem temperatures led to both higher and lower heat pulse velocities, and to imaginary results for high flows. These errors of up to 40% can easily be prevented by including a temperature correction in the data analysis procedure, calculating the slope of the natural temperature change based on the measured temperatures before application of the heat pulse. Results of a greenhouse and outdoor experiment on Pinus pinea L. show the influence of this correction on low and average sap flux densities. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Preliminary calculations related to the accident at Three Mile Island

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

Kirchner, W.L.; Stevenson, M.G.

This report discusses preliminary studies of the Three Mile Island Unit 2 (TMI-2) accident based on available methods and data. The work reported includes: (1) a TRAC base case calculation out to 3 hours into the accident sequence; (2) TRAC parametric calculations, these are the same as the base case except for a single hypothetical change in the system conditions, such as assuming the high pressure injection (HPI) system operated as designed rather than as in the accident; (3) fuel rod cladding failure, cladding oxidation due to zirconium metal-steam reactions, hydrogen release due to cladding oxidation, cladding ballooning, cladding embrittlement,more » and subsequent cladding breakup estimates based on TRAC calculated cladding temperatures and system pressures. Some conclusions of this work are: the TRAC base case accident calculation agrees very well with known system conditions to nearly 3 hours into the accident; the parametric calculations indicate that, loss-of-core cooling was most influenced by the throttling of High-Pressure Injection (HPI) flows, given the accident initiating events and the pressurizer electromagnetic-operated valve (EMOV) failing to close as designed; failure of nearly all the rods and gaseous fission product gas release from the failed rods is predicted to have occurred at about 2 hours and 30 minutes; cladding oxidation (zirconium-steam reaction) up to 3 hours resulted in the production of approximately 40 kilograms of hydrogen.« less

Relative role of different radii in the dynamics of 8B+58Ni reaction

NASA Astrophysics Data System (ADS)

Kaur, Amandeep; Sandhu, Kirandeep; Sharma, Manoj K.

2018-05-01

In the present work, we intend to analyze the significance of three different radius terms in the framework of dynamical cluster-decay model (DCM) based calculations. In the majority of DCM based calculations the impact of mass- dependent radius R(A) is extensively analyzed. The other two factors on which the radius term may depend are, the neutron- proton asymmetry and the charge of the decaying fragments. Hence, the asymmetry dependent radius term R(I) and charge dependent radius term R(Z) are incorporated in DCM based calculations to investigate their effect on the reaction dynamics involved. Here, we present an extension of an earlier work based on the decay of 66As* compound nucleus by including R(I) and R(Z) radii in addition to the R(A) term. The effect of replacement of R(A) with R(I) and R(Z) is analyzed via fragmentation structure, tunneling probabilities (P) and other barrier characteristics like barrier height (VB), barrier position (RB), barrier turning point Ra etc. The role of temperature, deformations and angular momentum is duly incorporated in the present calculations.

Technologies for decreasing the tap temperature to save energy in steel foundries

NASA Astrophysics Data System (ADS)

Biswas, Siddhartha

Steel foundries are one of the most energy intensive industries. The increasing concerns over volatile energy cost and carbon dioxide emission have pushed foundries to improve efficiency and hence decrease electrical energy consumption. Statistical analysis of industrial survey data was combined with computational fluid dynamics (CFD) modeling to investigate the best industrial practices and opportunities to improve energy efficiency. Reducing tap temperature was identified as one of the important ways of reducing energy consumption. Steel foundries typically tap at 1650-1800°C (3000-3300°F) which is 100-250°C (150-450°F) higher than the pouring temperature. The steel temperature is elevated to compensate for the temperature loss associated with tapping, holding and transporting the liquid steel from the furnace to the pouring floor. Based on experimental investigations and CFD modeling of heat losses during holding in the ladle for different foundry practices, a spreadsheet calculator has been developed to calculate the optimum tap temperature for the specific foundry practices which will eliminate unnecessary superheating. The calculated results were compared and validated with industrial measurements. Improving the lining refractory is one significant way of reducing heat losses during holding of the steel in ladle. Silica sand linings are being used in steel foundries as an inexpensive and convenient material for short holding times and small volumes. The possibilities of improvements of silica sand linings by the addition of lower density cenospheres (hollow spheres), a byproduct of coal fired power plants, was studied through property measurements and laboratory trials.

Pressure–Temperature Phase Diagram Reveals Spin–Lattice Interactions in Co[N(CN) 2 ] 2

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

Musfeldt, J. L.; O’Neal, K. R.; Brinzari, T. V.

2017-04-07

Diamond anvil cell techniques, synchrotron-based infrared and Raman spectroscopies, and lattice dynamics calculations are combined with prior magnetic property work to reveal the pressure–temperature phase diagram of Co[N(CN)2]2. The second-order structural boundaries converge on key areas of activity involving the spin state exposing how the pressure-induced local lattice distortions trigger the ferromagnetic → antiferromagnetic transition in this quantum material.

An analytical study of thermal barrier coated first stage blades in a JT9D engine

NASA Technical Reports Server (NTRS)

Sevcik, W. R.; Stoner, B. L.

1978-01-01

Steady state and transient heat transfer and structural calculations were completed to determine the coating and base alloy temperatures and strains. Results indicate potential for increased turbine life using thin durable thermal barrier coatings on turbine airfoils due to a significant reduction in blade average and maximum temperatures, and alloy strain range. An intepretation of the analytical results is compared to the experimental engine test data.

Temperature dependence of Ti:Sapphire fluorescence spectra for the design of cryogenic cooled Ti:Sapphire CPA laser.

PubMed

Burton, Harry; Debardelaben, Christopher; Amir, Wafa; Planchon, Thomas A

2017-03-20

The fluorescence spectra of titanium doped sapphire (Ti:Sapphire) crystals were measured for temperature ranging from 300K to 77K. The resulting gain cross-section line shapes were calculated and used in a three-dimensional amplification model to illustrate the importance of the precise knowledge of these fluorescence spectra for the design of cryogenic cooled Ti:Sapphire based chirped-pulse laser amplifiers.

Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

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

Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com

2014-04-24

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

Magnetized liquid 3He at finite temperature: A variational calculation approach

NASA Astrophysics Data System (ADS)

Bordbar, Gholam Hossein; Mohammadi Sabet, Mohammad Taghi

2016-08-01

Using the spin-dependent (SD) and spin-independent (SI) correlation functions, we have investigated the properties of liquid 3He in the presence of magnetic field at finite temperature. Our calculations have been done using the variational method based on cluster expansion of the energy functional. Our results show that the low field magnetic susceptibility obeys Curie law at high temperatures. This behavior is in a good agreement with the experimental data as well as the molecular field theory results in which the spin dependency has been introduced in correlation function. Reduced susceptibility as a function of temperature as well as reduced temperature has been also investigated, and again we have seen that the spin-dependent correlation function leads to a good agreement with the experimental data. The Landau parameter, F0a, has been calculated, and for this parameter, a value about - 0.75 has been found in the case of spin-spin correlation. In the case of spin-independent correlation function, this value is about - 0.7. Therefore, inclusion of spin dependency in the correlation function leads to a more compatible value of F0a with experimental data. The magnetization and susceptibility of liquid 3He have also been investigated as a function of magnetic field. Our results show a downward curvature in magnetization of system with spin-dependent correlation for all densities and relevant temperatures. A metamagnetic behavior has been observed as a maximum in susceptibility versus magnetic field, when the spin-spin correlation has been considered. This maximum occurs at 45T ≤ B ≤ 100T for all densities and temperatures. This behavior has not been observed in the case of spin-independent correlation function.

Intracrystalline "geothermometry" assessed on clino and orthopyroxene bearing synthetic rocks

NASA Astrophysics Data System (ADS)

Murri, M.; Cámara, F.; Adam, J.; Domeneghetti, M. C.; Alvaro, M.

2018-04-01

Recent discussion on the application of intracrystalline "geothermometers" based on the Fe-Mg order-disorder reaction in pyroxene in natural rocks, indicates that the available calibration equations for clino and orthopyroxenes (cpx and opx), which express the equilibrium intracrystalline Fe-Mg distribution coefficient kD(Fe-Mg) as a function of temperature, require independent validation. In this paper, we tested the available experimental calibrations for clino and orthopyroxenes by determining the site occupancies of these minerals in synthetic samples grown from a hydrous nepheline basanite in a piston-cylinder apparatus at 1050 °C at 2.0 GPa to 1170 °C at 3.0 GPa, and quenched very rapidly by shutting off the power. The site occupancies were determined by single crystal X-ray diffraction (SC-XRD) and used to calculate the closure temperature, TC, of cation ordering using available calibrations of kD(Fe-Mg) vs. T. The calculated TC values of both clino and orthopyroxenes were found to be close to the temperatures at which they were quenched, in line with expected kinetic behavior, when calibrations for cpx (Murri et al., 2016) and opx (Stimpfl et al., 2005) based on SC-XRD structure refinements were used. In particular, the smallest discrepancy between calculated and actual temperature is of the order of a few degrees (12 °C for cpx and 4 °C for opx), and the largest is of the order of tens of degrees (22 °C for cpx and 55 °C for opx). On the other hand, much lower TCs were obtained when calibrations based on Mössbauer determination of site occupancies were used. These results confirm that the two methods (i.e. SC-XRD and Mössbauer) give inherently different site occupancy data and that the same methodology should thus be used for both calibration and natural samples in the determination of cooling rate of host rocks.

Chemical stability of reactive skin decontamination lotion (RSDL®).

PubMed

Bogan, R; Maas, H J; Zimmermann, T

2018-09-01

Reactive Skin Decontamination Lotion (RSDL ® ) is used for the decontamination of Chemical Warfare Agents and Toxic Industrial Compounds after dermal exposure. It has to be stockpiled over a long period and is handled in all climatic zones. Therefore stability is an essential matter of concern. In this work we describe a study to the chemical stability of RSDL ® as basis for an estimation of shelf life. We analysed RSDL ® for the active ingredient 2,3-butandione monoxime (diacetylmonooxime, DAM), the putative degradation product dimethylglyoxime (DMG) and unknown degradation products by means of a reversed phase high pressure liquid chromatography (HPLC). Calculations were done according to the Arrhenius equation. Based on the temperature dependent rate constants, the time span was calculated, until defined threshold values for DAM and DMG subject to specification and valid regulations were exceeded. The calculated data were compared to the ones gathered from stockpiled samples and samples exposed during foreign mission. The decline of DAM followed first order kinetics, while formation of DMG could be described by zero order kinetics. The rate constants were distinctively temperature dependent. Calculated data were in good accordance to the measured ones from stockpile and mission. Based on a specified acceptable DAM-content of 90% and a valid threshold value of 0.1% (w/w) for the degradation product DMG, RSDL ® proved to be stable for at least four years if stored at the recommended conditions of 15°C-30°C. If continuously stored at higher temperatures shelf life will decrease markedly. Therefore RSDL ® is an object for risk orientated quality monitoring during storage. Copyright © 2017 Elsevier B.V. All rights reserved.

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface.

PubMed

Li, Jun; Guo, Hua

2018-03-15

Thermal rate coefficients for the title reaction and its various isotopologues are computed using a tunneling-corrected transition-state theory on a global potential energy surface recently developed by fitting a large number of high-level ab initio points. The calculated rate coefficients are found to agree well with the measured ones in a wide temperature range, validating the accuracy of the potential energy surface. Strong non-Arrhenius effects are found at low temperatures. In addition, the calculations reproduced the primary and secondary kinetic isotope effects. These results confirm the strong influence of tunneling to this heavy-light-heavy hydrogen abstraction reaction.

Web-phreeq: a WWW instructional tool for modeling the distribution of chemical species in water

NASA Astrophysics Data System (ADS)

Saini-Eidukat, Bernhardt; Yahin, Andrew

1999-05-01

A WWW-based tool, WEB-PHREEQ, was developed for classroom teaching and for routine calculation of low temperature aqueous speciation. Accessible with any computer that has an internet-connected forms-capable WWW-browser, WEB-PHREEQ provides user interface and other support for modeling, creates a properly formatted input file, passes it to the public domain program PHREEQC and returns the output to the WWW browser. Users can calculate the equilibrium speciation of a solution over a range of temperatures or can react solid minerals or gases with a particular water and examine the resulting chemistry. WEB-PHREEQ is one of a number of interactive distributed-computing programs available on the WWW that are of interest to geoscientists.

Analysis of the feasibility of an experiment to measure carbon monoxide in the atmosphere. [using remote platform interferometry

NASA Technical Reports Server (NTRS)

Bortner, M. H.; Alyea, F. N.; Grenda, R. N.; Liebling, G. R.; Levy, G. M.

1973-01-01

The feasibility of measuring atmospheric carbon monoxide from a remote platform using the correlation interferometry technique was considered. It has been determined that CO data can be obtained with an accuracy of 10 percent using this technique on the first overtone band of CO at 2.3 mu. That band has been found to be much more suitable than the stronger fundamental band at 4.6 mu. Calculations for both wavelengths are presented which illustrate the effects of atmospheric temperature profiles, inversion layers, ground temperature and emissivity, CO profile, reflectivity, and atmospheric pressure. The applicable radiative transfer theory on which these calculations are based is described together with the principles of the technique.

Wurtzite Spin-Lasers

NASA Astrophysics Data System (ADS)

Xu, Gaofeng; Faria Junior, Paulo E.; Sipahi, Guilherme M.; Zutic, Igor

Lasers in which spin-polarized carriers are injected provide paths to different practical room temperature spintronic devices, not limited to magnetoresistive effects. While theoretical studies of such spin-lasers have focused on zinc-blende semiconductors as their active regions, the first electrically injected carriers at room temperature were recently demonstrated in GaN-based wurtzite semiconductors, recognized also for the key role as highly-efficient light emitting diodes. By focusing on a wurtzite quantum well-based spin-laser, we use accurate electronic structure calculations to develop a microscopic description for its lasing properties. We discuss important differences between wurtzite and zinc-blende spin-lasers.

Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

NASA Astrophysics Data System (ADS)

Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

2011-02-01

Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

Specific interactions between mycobacterial FtsZ protein and curcumin derivatives: Molecular docking and ab initio molecular simulations

NASA Astrophysics Data System (ADS)

Fujimori, Mitsuki; Sogawa, Haruki; Ota, Shintaro; Karpov, Pavel; Shulga, Sergey; Blume, Yaroslav; Kurita, Noriyuki

2018-01-01

Filamentous temperature-sensitive Z (FtsZ) protein plays essential role in bacteria cell division, and its inhibition prevents Mycobacteria reproduction. Here we adopted curcumin derivatives as candidates of novel inhibitors and investigated their specific interactions with FtsZ, using ab initio molecular simulations based on protein-ligand docking, classical molecular mechanics and ab initio fragment molecular orbital (FMO) calculations. Based on FMO calculations, we specified the most preferable site of curcumin binding to FtsZ and highlighted the key amino acid residues for curcumin binding at an electronic level. The result will be useful for proposing novel inhibitors against FtsZ based on curcumin derivatives.