Finite Temperature Densities via the S-Function Method with Application to Electron Screening in Plasmas

NASA Astrophysics Data System (ADS)

Watrous, Mitchell James

1997-12-01

A new approach to the Green's-function method for the calculation of equilibrium densities within the finite temperature, Kohn-Sham formulation of density functional theory is presented, which extends the method to all temperatures. The contour of integration in the complex energy plane is chosen such that the density is given by a sum of Green's function differences evaluated at the Matsubara frequencies, rather than by the calculation and summation of Kohn-Sham single-particle wave functions. The Green's functions are written in terms of their spectral representation and are calculated as the solutions of their defining differential equations. These differential equations are boundary value problems as opposed to the standard eigenvalue problems. For large values of the complex energy, the differential equations are further simplified from second to first-order by writing the Green's functions in terms of logarithmic derivatives. An asymptotic expression for the Green's functions is derived, which allows the sum over Matsubara poles to be approximated. The method is applied to the screening of nuclei by electrons in finite temperature plasmas. To demonstrate the method's utility, and to illustrate its advantages, the results of previous wave function type calculations for protons and neon nuclei are reproduced. The method is also used to formulate a new screening model for fusion reactions in the solar core, and the predicted reaction rate enhancements factors are compared with existing models.

Development of Fast and Reliable Free-Energy Density Functional Methods for Simulations of Dense Plasmas from Cold- to Hot-Temperature Regimes

NASA Astrophysics Data System (ADS)

Karasiev, V. V.

2017-10-01

Free-energy density functional theory (DFT) is one of the standard tools in high-energy-density physics used to determine the fundamental properties of dense plasmas, especially in cold and warm regimes when quantum effects are essential. DFT is usually implemented via the orbital-dependent Kohn-Sham (KS) procedure. There are two challenges of conventional implementation: (1) KS computational cost becomes prohibitively expensive at high temperatures; and (2) ground-state exchange-correlation (XC) functionals do not take into account the XC thermal effects. This talk will address both challenges and report details of the formal development of new generalized gradient approximation (GGA) XC free-energy functional which bridges low-temperature (ground state) and high-temperature (plasma) limits. Recent progress on development of functionals for orbital-free DFT as a way to address the second challenge will also be discussed. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

NASA Astrophysics Data System (ADS)

Bokdam, Menno; Lahnsteiner, Jonathan; Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-10-01

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)—an accurate many body theory—is used to evaluate various density functionals. To demonstrate and verify the method, we apply it to the hybrid perovskite MAPbI3 , a promising new solar cell material. The evaluation is done by first creating finite temperature ensembles for small supercells using RPA molecular dynamics, and then evaluating the variance between the RPA and various approximate density functionals for these ensembles. We find that, contrary to recent suggestions, van der Waals functionals do not improve the description of the material, whereas hybrid functionals and the strongly constrained appropriately normed (SCAN) density functional yield very good agreement with the RPA. Finally, our study shows that in the room temperature tetragonal phase of MAPbI3 , the molecules are preferentially parallel to the shorter lattice vectors but reorientation on ps time scales is still possible.

Density, Electrical Conductivity and Viscosity of Hg(0.8)Cd(0.2)Te Melt

NASA Technical Reports Server (NTRS)

Li, C.; Scripa, R. N.; Ban, H.; Su, C.-H.; Lehoczky, S. L.

2004-01-01

The density, viscosity, and electrical conductivity of Hg(0.8)Cd(0.2)Te melt were measured as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(0.8)Cd(0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(0.8)Cd(0.2)Te melt as the temperature was decreased to below 1090 K

Density, Electrical Conductivity and Viscosity of Hg(sub 0.8)Cd(sub 0.2)Te Melt

NASA Technical Reports Server (NTRS)

Li, C.; Scripa, R. N.; Ban, H.; Lin, B.; Su, C.-H.; Lehoczky, S. L.

2004-01-01

The density, viscosity, and electrical conductivity of Hg(sub 0.8)Cd(sub 0.2)Te melt were measures as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(sub 0.8)Cd(sub 0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(sub 0.8)Cd(sub 0.2)Te melt as the temperature was decreased to below 1090 K.

Finite-temperature dynamics of the Mott insulating Hubbard chain

NASA Astrophysics Data System (ADS)

Nocera, Alberto; Essler, Fabian H. L.; Feiguin, Adrian E.

2018-01-01

We study the dynamical response of the half-filled one-dimensional Hubbard model for a range of interaction strengths U and temperatures T by a combination of numerical and analytical techniques. Using time-dependent density matrix renormalization group computations we find that the single-particle spectral function undergoes a crossover to a spin-incoherent Luttinger liquid regime at temperatures T ˜J =4 t2/U for sufficiently large U >4 t . At smaller values of U and elevated temperatures the spectral function is found to exhibit two thermally broadened bands of excitations, reminiscent of what is found in the Hubbard-I approximation. The dynamical density-density response function is shown to exhibit a finite-temperature resonance at low frequencies inside the Mott gap, with a physical origin similar to the Villain mode in gapped quantum spin chains. We complement our numerical computations by developing an analytic strong-coupling approach to the low-temperature dynamics in the spin-incoherent regime.

Ab initio computation of the transition temperature of the charge density wave transition in TiS e2

NASA Astrophysics Data System (ADS)

Duong, Dinh Loc; Burghard, Marko; Schön, J. Christian

2015-12-01

We present a density functional perturbation theory approach to estimate the transition temperature of the charge density wave transition of TiS e2 . The softening of the phonon mode at the L point where in TiS e2 a giant Kohn anomaly occurs, and the energy difference between the normal and distorted phase are analyzed. Both features are studied as functions of the electronic temperature, which corresponds to the Fermi-Dirac distribution smearing value in the calculation. The transition temperature is found to be 500 and 600 K by phonon and energy analysis, respectively, in reasonable agreement with the experimental value of 200 K.

Raman spectroscopic characterization of CH4 density over a wide range of temperature and pressure

USGS Publications Warehouse

Shang, Linbo; Chou, I-Ming; Burruss, Robert; Hu, Ruizhong; Bi, Xianwu

2014-01-01

The positions of the CH4 Raman ν1 symmetric stretching bands were measured in a wide range of temperature (from −180 °C to 350 °C) and density (up to 0.45 g/cm3) using high-pressure optical cell and fused silica capillary capsule. The results show that the Raman band shift is a function of both methane density and temperature; the band shifts to lower wavenumbers as the density increases and the temperature decreases. An equation representing the observed relationship among the CH4 ν1 band position, temperature, and density can be used to calculate the density in natural or synthetic CH4-bearing inclusions.

Temperature dependence of the symmetry energy and neutron skins in Ni, Sn, and Pb isotopic chains

NASA Astrophysics Data System (ADS)

Antonov, A. N.; Kadrev, D. N.; Gaidarov, M. K.; Sarriguren, P.; de Guerra, E. Moya

2017-02-01

The temperature dependence of the symmetry energy for isotopic chains of even-even Ni, Sn, and Pb nuclei is investigated in the framework of the local density approximation (LDA). The Skyrme energy density functional with two Skyrme-class effective interactions, SkM* and SLy4, is used in the calculations. The temperature-dependent proton and neutron densities are calculated through the hfbtho code that solves the nuclear Skyrme-Hartree-Fock-Bogoliubov problem by using the cylindrical transformed deformed harmonic-oscillator basis. In addition, two other density distributions of 208Pb, namely the Fermi-type density determined within the extended Thomas-Fermi (TF) method and symmetrized-Fermi local density obtained within the rigorous density functional approach, are used. The kinetic energy densities are calculated either by the hfbtho code or, for a comparison, by the extended TF method up to second order in temperature (with T2 term). Alternative ways to calculate the symmetry energy coefficient within the LDA are proposed. The results for the thermal evolution of the symmetry energy coefficient in the interval T =0 -4 MeV show that its values decrease with temperature. The temperature dependence of the neutron and proton root-mean-square radii and corresponding neutron skin thickness is also investigated, showing that the effect of temperature leads mainly to a substantial increase of the neutron radii and skins, especially in the more neutron-rich nuclei, a feature that may have consequences on astrophysical processes and neutron stars.

Effects of prey density, temperature and predator diversity on nonconsumptive predator-driven mortality in a freshwater food web.

PubMed

Veselý, Lukáš; Boukal, David S; Buřič, Miloš; Kozák, Pavel; Kouba, Antonín; Sentis, Arnaud

2017-12-22

Nonconsumptive predator-driven mortality (NCM), defined as prey mortality due to predation that does not result in prey consumption, is an underestimated component of predator-prey interactions with possible implications for population dynamics and ecosystem functioning. However, the biotic and abiotic factors influencing this mortality component remain largely unexplored, leaving a gap in our understanding of the impacts of environmental change on ecological communities. We investigated the effects of temperature, prey density, and predator diversity and density on NCM in an aquatic food web module composed of dragonfly larvae (Aeshna cyanea) and marbled crayfish (Procambarus fallax f. virginalis) preying on common carp (Cyprinus carpio) fry. We found that NCM increased with prey density and depended on the functional diversity and density of the predator community. Warming significantly reduced NCM only in the dragonfly larvae but the magnitude depended on dragonfly larvae density. Our results indicate that energy transfer across trophic levels is more efficient due to lower NCM in functionally diverse predator communities, at lower resource densities and at higher temperatures. This suggests that environmental changes such as climate warming and reduced resource availability could increase the efficiency of energy transfer in food webs only if functionally diverse predator communities are conserved.

Revised Thomas-Fermi approximation for singular potentials

NASA Astrophysics Data System (ADS)

Dufty, James W.; Trickey, S. B.

2016-08-01

Approximations for the many-fermion free-energy density functional that include the Thomas-Fermi (TF) form for the noninteracting part lead to singular densities for singular external potentials (e.g., attractive Coulomb). This limitation of the TF approximation is addressed here by a formal map of the exact Euler equation for the density onto an equivalent TF form characterized by a modified Kohn-Sham potential. It is shown to be a "regularized" version of the Kohn-Sham potential, tempered by convolution with a finite-temperature response function. The resulting density is nonsingular, with the equilibrium properties obtained from the total free-energy functional evaluated at this density. This new representation is formally exact. Approximate expressions for the regularized potential are given to leading order in a nonlocality parameter, and the limiting behavior at high and low temperatures is described. The noninteracting part of the free energy in this approximation is the usual Thomas-Fermi functional. These results generalize and extend to finite temperatures the ground-state regularization by R. G. Parr and S. Ghosh [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1986), 10.1073/pnas.83.11.3577] and by L. R. Pratt, G. G. Hoffman, and R. A. Harris [J. Chem. Phys. 88, 1818 (1988), 10.1063/1.454105] and formally systematize the finite-temperature regularization given by the latter authors.

Thermophysical Properties and Structural Transition of Hg(0.8)Cd(0.2)Te Melt

NASA Technical Reports Server (NTRS)

Li, C.; Scripa, R. N.; Ban, H.; Lin, B.; Su, C.; Lehoczky, S. L.

2004-01-01

Thermophysical properties, namely, density, viscosity, and electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt were measured as a function of temperature. A pycnometric method was used to measure the melt density in the temperature range of 1072 to 1122 K. The viscosity and electrical conductivity were simultaneously determined using a transient torque method from 1068 to 1132 K. The density result from this study is within 0.3% of the published data. However, the current viscosity result is approximately 30% lower than the existing data. The electrical conductivity of Hg(sub o.8)Cd(sub 0.2)Te melt as a function of temperature, which is not available in the literature, is also determined. The analysis of the temperature dependent electrical conductivity and the relationship between the kinematic viscosity and density indicated that the structure of the melt appeared to be homogeneous when the temperature was above 1090 K. A structural transition occurred in the Hg(sub 0.8)Cd(0.2)Te melt as the temperature was decreased from 1090 K to the liquidus temperature.

Optical diagnostics with radiation trapping effect in low density and low temperature helium plasma

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

Lee, Wonwook, E-mail: wwlee@kaeri.re.kr; Kwon, Duck-Hee; Park, Kyungdeuk

2016-06-15

Low density (n{sub e} < 10{sup 11 }cm{sup −3}) and low temperature (T{sub e} < 10 eV) helium plasma was generated by hot filament discharge. Electron temperature and density of neutral helium plasma were measured by Langmuir probe and were determined by line intensity ratio method using optical emission spectroscopy with population modelings. Simple corona model and collisional-radiative (CR) model without consideration for radiation trapping effect are applied. In addition, CR model taking into account the radiation trapping effect (RTE) is adopted. The change of single line intensity ratio as a function of electron temperature and density were investigated when the RTE is included and excluded.more » The changes of multi line intensity ratios as a function of electron temperature were scanned for various radiative-excitation rate coefficients from the ground state and the helium gas pressures related with the RTE. Our CR modeling with RTE results in fairly better agreement of the spectroscopic diagnostics for the plasma temperature or density with the Langmuir probe measurements for various helium gas pressures than corona modeling and CR modeling without RTE.« less

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

Pribram-Jones, A.; Burke, K.

We show that the adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and is widely used to understand and improve approximations. The corresponding formula for thermal density functional theory is cast as an integral over temperatures instead, ranging upward from the system's physical temperature. We also show how to relate different correlation components to each other, either in terms of temperature or coupling-constant integrations. Lastly, we illustrate our results on the uniform electron gas.

Density functional theory of freezing of a system of highly elongated ellipsoidal oligomer solutions

NASA Astrophysics Data System (ADS)

Dwivedi, Shikha; Mishra, Pankaj

2017-05-01

We have used the density functional theory of freezing to study the liquid crystalline phase behavior of a system of highly elongated ellipsoidal conjugated oligomers dispersed in three different solvents namely chloroform, toluene and their equimolar mixture. The molecules are assumed to interact via solvent-implicit coarse-grained Gay-Berne potential. Pair correlation functions needed as input in the density functional theory have been calculated using the Percus-Yevick (PY) integral equation theory. Considering the isotropic and nematic phases, we have calculated the isotropic-nematic phase transition parameters and presented the temperature-density and pressure-temperature phase diagrams. Different solvent conditions are found not only to affect the transition parameters but also determine the capability of oligomers to form nematic phase in various thermodynamic conditions. In principle, our results are verifiable through computer simulations.

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

Application of SEAWAT to select variable-density and viscosity problems

USGS Publications Warehouse

Dausman, Alyssa M.; Langevin, Christian D.; Thorne, Danny T.; Sukop, Michael C.

2010-01-01

SEAWAT is a combined version of MODFLOW and MT3DMS, designed to simulate three-dimensional, variable-density, saturated groundwater flow. The most recent version of the SEAWAT program, SEAWAT Version 4 (or SEAWAT_V4), supports equations of state for fluid density and viscosity. In SEAWAT_V4, fluid density can be calculated as a function of one or more MT3DMS species, and optionally, fluid pressure. Fluid viscosity is calculated as a function of one or more MT3DMS species, and the program also includes additional functions for representing the dependence of fluid viscosity on temperature. This report documents testing of and experimentation with SEAWAT_V4 with six previously published problems that include various combinations of density-dependent flow due to temperature variations and/or concentration variations of one or more species. Some of the problems also include variations in viscosity that result from temperature differences in water and oil. Comparisons between the results of SEAWAT_V4 and other published results are generally consistent with one another, with minor differences considered acceptable.

Molecular Model for HNBR with Tunable Cross-Link Density.

PubMed

Molinari, N; Khawaja, M; Sutton, A P; Mostofi, A A

2016-12-15

We introduce a chemically inspired, all-atom model of hydrogenated nitrile butadiene rubber (HNBR) and assess its performance by computing the mass density and glass-transition temperature as a function of cross-link density in the structure. Our HNBR structures are created by a procedure that mimics the real process used to produce HNBR, that is, saturation of the carbon-carbon double bonds in NBR, either by hydrogenation or by cross-linking. The atomic interactions are described by the all-atom "Optimized Potentials for Liquid Simulations" (OPLS-AA). In this paper, first, we assess the use of OPLS-AA in our models, especially using NBR bulk properties, and second, we evaluate the validity of the proposed model for HNBR by investigating mass density and glass transition as a function of the tunable cross-link density. Experimental densities are reproduced within 3% for both elastomers, and qualitatively correct trends in the glass-transition temperature as a function of monomer composition and cross-link density are obtained.

Molecular dynamics simulations of dense plasmas

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

Collins, L.A.; Kress, J.D.; Kwon, I.

1993-12-31

We have performed quantum molecular dynamics simulations of hot, dense plasmas of hydrogen over a range of temperatures(0.1-5eV) and densities(0.0625-5g/cc). We determine the forces quantum mechanically from density functional, extended Huckel, and tight binding techniques and move the nuclei according to the classical equations of motion. We determine pair-correlation functions, diffusion coefficients, and electrical conductivities. We find that many-body effects predominate in this regime. We begin to obtain agreement with the OCP and Thomas-Fermi models only at the higher temperatures and densities.

Comparative atmosphere structure experiment

NASA Technical Reports Server (NTRS)

Sommer, S.

1974-01-01

Atmospheric structure of outer planets as determined by pressure, temperature, and accelerometers is reviewed and results obtained from the PAET earth entry are given. In order to describe atmospheric structure, entry is divided into two regimes, high and low speed. Acceleration is then measured: from these measurements density is determined as a function of time. The equations of motion are integrated to determine velocity, flight path angle, and altitude as a function of time. Density is then determined as a function of altitude from the previous determinations of density and altitude as a function of time. Hydrostatic equilibrium was assumed to determine pressure as a function of altitude. Finally the equation of space applied to determine temperature as a function of altitude, if the mean molecular weight is known. The mean molecular weight is obtained independently from either the low speed experiment or from the composition experiments.

Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora

Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the potential to transform the simulation of warm dense matter. As a semiclassical method, it connects the normally disparate regimes of cold condensed matter physics and hot plasma physics. This orbital-free approach captures the smooth classical density envelope and quantum density oscillations that are both crucial to accurate modeling of materials where temperature and pressure effects are influential.

Finite-T correlations and free exchange-correlation energy of quasi-one-dimensional electron gas

NASA Astrophysics Data System (ADS)

Garg, Vinayak; Sharma, Akariti; Moudgil, R. K.

2018-02-01

We have studied the effect of temperature on static density-density correlations and plasmon excitation spectrum of quasi-one-dimensional electron gas (Q1DEG) using the random phase approximation (RPA). Numerical results for static structure factor, pair-correlation function, static density susceptibility, free exchange-correlation energy and plasmon dispersion are presented over a wide range of temperature and electron density. As an interesting result, we find that the short-range correlations exhibit a non-monotonic dependence on temperature T, initially growing stronger (i.e. the pair-correlation function at small inter-electron spacing assuming relatively smaller values) with increasing T and then weakening above a critical T. The cross-over temperature is found to increase with increasing coupling among electrons. Also, the q = 2kF peak in the static density susceptibility χ(q,ω = 0,T) at T = 0 K smears out with rising T. The free exchange-correlation energy and plasmon dispersion show a significant variation with T, and the trend is qualitatively the same as in higher dimensions.

Intermittent electron density and temperature fluctuations and associated fluxes in the Alcator C-Mod scrape-off layer

NASA Astrophysics Data System (ADS)

Kube, R.; Garcia, O. E.; Theodorsen, A.; Brunner, D.; Kuang, A. Q.; LaBombard, B.; Terry, J. L.

2018-06-01

The Alcator C-Mod mirror Langmuir probe system has been used to sample data time series of fluctuating plasma parameters in the outboard mid-plane far scrape-off layer. We present a statistical analysis of one second long time series of electron density, temperature, radial electric drift velocity and the corresponding particle and electron heat fluxes. These are sampled during stationary plasma conditions in an ohmically heated, lower single null diverted discharge. The electron density and temperature are strongly correlated and feature fluctuation statistics similar to the ion saturation current. Both electron density and temperature time series are dominated by intermittent, large-amplitude burst with an exponential distribution of both burst amplitudes and waiting times between them. The characteristic time scale of the large-amplitude bursts is approximately 15 μ {{s}}. Large-amplitude velocity fluctuations feature a slightly faster characteristic time scale and appear at a faster rate than electron density and temperature fluctuations. Describing these time series as a superposition of uncorrelated exponential pulses, we find that probability distribution functions, power spectral densities as well as auto-correlation functions of the data time series agree well with predictions from the stochastic model. The electron particle and heat fluxes present large-amplitude fluctuations. For this low-density plasma, the radial electron heat flux is dominated by convection, that is, correlations of fluctuations in the electron density and radial velocity. Hot and dense blobs contribute only a minute fraction of the total fluctuation driven heat flux.

Testing for the Gaussian nature of cosmological density perturbations through the three-point temperature correlation function

NASA Technical Reports Server (NTRS)

Luo, Xiaochun; Schramm, David N.

1993-01-01

One of the crucial aspects of density perturbations that are produced by the standard inflation scenario is that they are Gaussian where seeds produced by topological defects tend to be non-Gaussian. The three-point correlation function of the temperature anisotropy of the cosmic microwave background radiation (CBR) provides a sensitive test of this aspect of the primordial density field. In this paper, this function is calculated in the general context of various allowed non-Gaussian models. It is shown that the Cosmic Background Explorer and the forthcoming South Pole and balloon CBR anisotropy data may be able to provide a crucial test of the Gaussian nature of the perturbations.

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

Burke, K.; Smith, J. C.; Grabowski, P. E.

Universal exact conditions guided the construction of most ground-state density functional approximations in use today. Here, we derive the relation between the entropy and Mermin free energy density functionals for thermal density functional theory. Both the entropy and sum of kinetic and electron-electron repulsion functionals are shown to be monotonically increasing with temperature, while the Mermin functional is concave downwards. Analogous relations are found for both exchange and correlation. The importance of these conditions is illustrated in two extremes: the Hubbard dimer and the uniform gas.

A density functional theory for association of fluid molecules with a functionalized surface: fluid-wall single and double bonding.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2017-02-01

In this manuscript we extend Wertheim's two-density formalism beyond its first order to model a system of fluid molecules with a single association site close to a planar hard wall with association sites on its surface in a density functional theory framework. The association sites of the fluid molecules are small enough that they can form only one bond, while the wall association sites are large enough to bond with more than one fluid molecule. The effects of temperature and of bulk fluid and wall site densities on the fluid density profile, extent of association, and competition between single and double bonding of fluid segments at the wall sites versus distance from the wall are presented. The theory predictions are compared with new Monte Carlo simulation results and they are in good agreement. The theory captures the surface coverage over wide ranges of temperature and bulk density by introducing the effect of steric hindrance in fluid association at a wall site.

On the radiative and thermodynamic properties of the cosmic radiations using COBE FIRAS instrument data: I. Cosmic microwave background radiation

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir

2014-07-01

Using the explicit form of the functions to describe the monopole and dipole spectra of the Cosmic Microwave Background (CMB) radiation, the exact expressions for the temperature dependences of the radiative and thermodynamic functions, such as the total radiation power per unit area, total energy density, number density of photons, Helmholtz free energy density, entropy density, heat capacity at constant volume, and pressure in the finite range of frequencies v 1≤ v≤ v 2 are obtained. Since the dependence of temperature upon the redshift z is known, the obtained expressions can be simply presented in z representation. Utilizing experimental data for the monopole and dipole spectra measured by the COBE FIRAS instrument in the 60-600 GHz frequency interval at the temperature T=2.72548 K, the values of the radiative and thermodynamic functions, as well as the radiation density constant a and the Stefan-Boltzmann constant σ are calculated. In the case of the dipole spectrum, the constants a and σ, and the radiative and thermodynamic properties of the CMB radiation are obtained using the mean amplitude T amp=3.358 mK. It is shown that the Doppler shift leads to a renormalization of the radiation density constant a, the Stefan-Boltzmann constant σ, and the corresponding constants for the thermodynamic functions. The expressions for new astrophysical parameters, such as the entropy density/Boltzmann constant, and number density of CMB photons are obtained. The radiative and thermodynamic properties of the Cosmic Microwave Background radiation for the monopole and dipole spectra at redshift z≈1089 are calculated.

The interacting effects of temperature and food chain length on trophic abundance and ecosystem function.

PubMed

Beveridge, Oliver S; Humphries, Stuart; Petchey, Owen L

2010-05-01

1. While much is known about the independent effects of trophic structure and temperature on density and ecosystem processes, less is known about the interaction(s) between the two. 2. We manipulated the temperature of laboratory-based bacteria-protist communities that contained communities with one, two, or three trophic levels, and recorded species' densities and bacterial decomposition. 3. Temperature, food chain length and their interaction produced significant responses in microbial density and bacterial decomposition. Prey and resource density expressed different patterns of temperature dependency during different phases of population dynamics. The addition of a predator altered the temperature-density relationship of prey, from a unimodal trend to a negative one. Bacterial decomposition was greatest in the presence of consumers at higher temperatures. 4. These results are qualitatively consistent with a recent model of direct and indirect temperature effects on resource-consumer population dynamics. Results highlight and reinforce the importance of indirect effects of temperature mediated through trophic interactions. Understanding and predicting the consequences of environmental change will require that indirect effects, trophic structure, and individual species' tolerances be incorporated into theory and models.

Effect of Mass Flow on Stack Eductor Performance.

DTIC Science & Technology

1984-06-01

absolute viscosity, lbf-sec/ft2 - density, Ibm/ft 3 "function of" ENGLISH LETTER SYMBOLS 2 A - area, in , ft B - atmospheric pressure, in Hg c - sonic... absolute temperature ratio T* - tertiary flow to primary flow absolute temperature t ratio - secondary -o primary mass flow rate ratio W* - tertiary to...secondary to primary absolute Tp temperature ratio TiL tertiary to primary absolute -TE temperature ratio secondary to primary flow density ratio

A new temperature- and humidity-dependent surface site density approach for deposition ice nucleation

NASA Astrophysics Data System (ADS)

Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.

2015-04-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to describe the temperature- and humidity-dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature- and relative-humidity-dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 ×105 · exp(0.2659 · xtherm) [m-2] , (1) where the temperature- and saturation-dependent function xtherm is defined as xtherm = -(T-273.2)+(Sice-1) ×100, (2) with the saturation ratio with respect to ice Sice >1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Also, two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time-dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

A classical density functional theory of ionic liquids.

PubMed

Forsman, Jan; Woodward, Clifford E; Trulsson, Martin

2011-04-28

We present a simple, classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

Deconvolution of Stark broadened spectra for multi-point density measurements in a flow Z-pinch

DOE PAGES

Vogman, G. V.; Shumlak, U.

2011-10-13

Stark broadened emission spectra, once separated from other broadening effects, provide a convenient non-perturbing means of making plasma density measurements. A deconvolution technique has been developed to measure plasma densities in the ZaP flow Z-pinch experiment. The ZaP experiment uses sheared flow to mitigate MHD instabilities. The pinches exhibit Stark broadened emission spectra, which are captured at 20 locations using a multi-chord spectroscopic system. Spectra that are time- and chord-integrated are well approximated by a Voigt function. The proposed method simultaneously resolves plasma electron density and ion temperature by deconvolving the spectral Voigt profile into constituent functions: a Gaussian functionmore » associated with instrument effects and Doppler broadening by temperature; and a Lorentzian function associated with Stark broadening by electron density. The method uses analytic Fourier transforms of the constituent functions to fit the Voigt profile in the Fourier domain. The method is discussed and compared to a basic least-squares fit. The Fourier transform fitting routine requires fewer fitting parameters and shows promise in being less susceptible to instrumental noise and to contamination from neighboring spectral lines. The method is evaluated and tested using simulated lines and is applied to experimental data for the 229.69 nm C III line from multiple chords to determine plasma density and temperature across the diameter of the pinch. As a result, these measurements are used to gain a better understanding of Z-pinch equilibria.« less

Deconvolution of Stark broadened spectra for multi-point density measurements in a flow Z-pinch

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

Vogman, G. V.; Shumlak, U.

2011-10-15

Stark broadened emission spectra, once separated from other broadening effects, provide a convenient non-perturbing means of making plasma density measurements. A deconvolution technique has been developed to measure plasma densities in the ZaP flow Z-pinch experiment. The ZaP experiment uses sheared flow to mitigate MHD instabilities. The pinches exhibit Stark broadened emission spectra, which are captured at 20 locations using a multi-chord spectroscopic system. Spectra that are time- and chord-integrated are well approximated by a Voigt function. The proposed method simultaneously resolves plasma electron density and ion temperature by deconvolving the spectral Voigt profile into constituent functions: a Gaussian functionmore » associated with instrument effects and Doppler broadening by temperature; and a Lorentzian function associated with Stark broadening by electron density. The method uses analytic Fourier transforms of the constituent functions to fit the Voigt profile in the Fourier domain. The method is discussed and compared to a basic least-squares fit. The Fourier transform fitting routine requires fewer fitting parameters and shows promise in being less susceptible to instrumental noise and to contamination from neighboring spectral lines. The method is evaluated and tested using simulated lines and is applied to experimental data for the 229.69 nm C III line from multiple chords to determine plasma density and temperature across the diameter of the pinch. These measurements are used to gain a better understanding of Z-pinch equilibria.« less

Impact of stratospheric aircraft on calculations of nitric acid trihydrate cloud surface area densities using NMC temperatures and 2D model constituent distributions

NASA Technical Reports Server (NTRS)

Considine, David B.; Douglass, Anne R.

1994-01-01

A parameterization of NAT (nitric acid trihydrate) clouds is developed for use in 2D models of the stratosphere. The parameterization uses model distributions of HNO3 and H2O to determine critical temperatures for NAT formation as a function of latitude and pressure. National Meteorological Center temperature fields are then used to determine monthly temperature frequency distributions, also as a function of latitude and pressure. The fractions of these distributions which fall below the critical temperatures for NAT formation are then used to determine the NAT cloud surface area density for each location in the model grid. By specifying heterogeneous reaction rates as functions of the surface area density, it is then possible to assess the effects of the NAT clouds on model constituent distributions. We also consider the increase in the NAT cloud formation in the presence of a fleet of stratospheric aircraft. The stratospheric aircraft NO(x) and H2O perturbations result in increased HNO3 as well as H2O. This increases the probability of NAT formation substantially, especially if it is assumed that the aircraft perturbations are confined to a corridor region.

Thermionic converter output as a function of collector temperature

NASA Technical Reports Server (NTRS)

Stark, G.; Saunders, M.; Lieb, D.

1980-01-01

Surprisingly few data are available on the variation of thermionic converter output with collector temperature. In this study the output power density has been measured as a function of collector temperature (at a fixed emitter temperature of 1650 K) for six converters with different electrode combinations. Collector temperatures ranged from 750 to 1100 K. For collector temperatures below 900 K, converters built with sublimed molybdenum oxide collectors gave the best performance.

Validating density-functional theory simulations at high energy-density conditions with liquid krypton shock experiments to 850 GPa on Sandia's Z machine

DOE PAGES

Mattsson, Thomas R.; Root, Seth; Mattsson, Ann E.; ...

2014-11-11

We use Sandia's Z machine and magnetically accelerated flyer plates to shock compress liquid krypton to 850 GPa and compare with results from density-functional theory (DFT) based simulations using the AM05 functional. We also employ quantum Monte Carlo calculations to motivate the choice of AM05. We conclude that the DFT results are sensitive to the quality of the pseudopotential in terms of scattering properties at high energy/temperature. A new Kr projector augmented wave potential was constructed with improved scattering properties which resulted in excellent agreement with the experimental results to 850 GPa and temperatures above 10 eV (110 kK). Inmore » conclusion, we present comparisons of our data from the Z experiments and DFT calculations to current equation of state models of krypton to determine the best model for high energy-density applications.« less

Effects of molecular elongation on liquid crystalline phase behaviour: isotropic-nematic transition

NASA Astrophysics Data System (ADS)

Singh, Ram Chandra; Ram, Jokhan

2003-08-01

We present the density-functional approach to study the isotropic-nematic transitions and calculate the values of freezing parameters of the Gay-Berne liquid crystal model, concentrating on the effects of varying the molecular elongation, x0. For this, we have solved the Percus-Yevick integral equation theory to calculate the pair-correlation functions of a fluid the molecules of which interact via a Gay-Berne pair potential. These results have been used in the density-functional theory as an input to locate the isotropic-nematic transition and calculate freezing parameters for a range of length-to-width parameters 3.0⩽ x0⩽4.0 at reduced temperatures 0.95 and 1.25. We observed that as x0 is increased, the isotropic-nematic transition is seen to move to lower density at a given temperature. We find that the density-functional theory is good to study the freezing transitions in such fluids. We have also compared our results with computer simulation results wherever they are available.

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis bumpy torus plasma

NASA Technical Reports Server (NTRS)

Roth, J. R.

1976-01-01

Parametric variation of independent variables which may affect the characteristics of bumpy torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied included the type of gas, the polarity of the midplane electrode rings, the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

DOE PAGES

Smith, J. C.; Pribram-Jones, A.; Burke, K.

2016-06-14

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation

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

Smith, J. C.; Pribram-Jones, A.; Burke, K.

Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard dimer, we calculate the exact many-body energies and the exact Mermin-Kohn-Sham functionals for this system and extract the exact XC free energy. For moderate temperatures and weak correlation, we find this approximation to be excellent. Here we extract various exact free-energy correlation components and the exact adiabatic connection formula.

Graphene, a material for high temperature devices – intrinsic carrier density, carrier drift velocity, and lattice energy

PubMed Central

Yin, Yan; Cheng, Zengguang; Wang, Li; Jin, Kuijuan; Wang, Wenzhong

2014-01-01

Heat has always been a killing matter for traditional semiconductor machines. The underlining physical reason is that the intrinsic carrier density of a device made from a traditional semiconductor material increases very fast with a rising temperature. Once reaching a temperature, the density surpasses the chemical doping or gating effect, any p-n junction or transistor made from the semiconductor will fail to function. Here, we measure the intrinsic Fermi level (|EF| = 2.93 kBT) or intrinsic carrier density (nin = 3.87 × 106 cm−2K−2·T2), carrier drift velocity, and G mode phonon energy of graphene devices and their temperature dependencies up to 2400 K. Our results show intrinsic carrier density of graphene is an order of magnitude less sensitive to temperature than those of Si or Ge, and reveal the great potentials of graphene as a material for high temperature devices. We also observe a linear decline of saturation drift velocity with increasing temperature, and identify the temperature coefficients of the intrinsic G mode phonon energy. Above knowledge is vital in understanding the physical phenomena of graphene under high power or high temperature. PMID:25044003

The effects of the one-step replica symmetry breaking on the Sherrington-Kirkpatrick spin glass model in the presence of random field with a joint Gaussian probability density function for the exchange interactions and random fields

NASA Astrophysics Data System (ADS)

Hadjiagapiou, Ioannis A.; Velonakis, Ioannis N.

2018-07-01

The Sherrington-Kirkpatrick Ising spin glass model, in the presence of a random magnetic field, is investigated within the framework of the one-step replica symmetry breaking. The two random variables (exchange integral interaction Jij and random magnetic field hi) are drawn from a joint Gaussian probability density function characterized by a correlation coefficient ρ, assuming positive and negative values. The thermodynamic properties, the three different phase diagrams and system's parameters are computed with respect to the natural parameters of the joint Gaussian probability density function at non-zero and zero temperatures. The low temperature negative entropy controversy, a result of the replica symmetry approach, has been partly remedied in the current study, leading to a less negative result. In addition, the present system possesses two successive spin glass phase transitions with characteristic temperatures.

The force distribution probability function for simple fluids by density functional theory.

PubMed

Rickayzen, G; Heyes, D M

2013-02-28

Classical density functional theory (DFT) is used to derive a formula for the probability density distribution function, P(F), and probability distribution function, W(F), for simple fluids, where F is the net force on a particle. The final formula for P(F) ∝ exp(-AF(2)), where A depends on the fluid density, the temperature, and the Fourier transform of the pair potential. The form of the DFT theory used is only applicable to bounded potential fluids. When combined with the hypernetted chain closure of the Ornstein-Zernike equation, the DFT theory for W(F) agrees with molecular dynamics computer simulations for the Gaussian and bounded soft sphere at high density. The Gaussian form for P(F) is still accurate at lower densities (but not too low density) for the two potentials, but with a smaller value for the constant, A, than that predicted by the DFT theory.

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

Empirical temperature-dependent intermolecular potentials determined by data mining from crystal data

NASA Astrophysics Data System (ADS)

Hofmann, D. W. M.; Kuleshova, L. N.

2018-05-01

Modern force fields are accurate enough to describe thermal effects in molecular crystals. Here, we have extended our earlier approach to discrete force fields for various temperatures to a force field with a continuous function. For the parametrisation of the force field, we used data mining on experimental structures with the temperature as an additional descriptor. The obtained force field can be used to minimise energy at a finite temperature and for molecular dynamics with zero-K potentials. The applicability of the method has been demonstrated for the prediction of crystal density, temperature density gradients and transition temperature.

Densification of a-IGZO with low-temperature annealing for flexible electronics applications

NASA Astrophysics Data System (ADS)

Troughton, J. G.; Downs, P.; Price, R.; Atkinson, D.

2017-01-01

Amorphous InGaZnO (a-IGZO) thin-film transistors are a leading contender for active channel materials in next generation flat panel displays and flexible electronics. Improved electronic functionality has been linked to the increased density of a-IGZO, and while much work has looked at high-temperature processes, studies at temperatures compatible with flexible substrates are needed. Here, compositional and structural analyses show that short term, low-temperature annealing (<6 h) can increase the density of sputtered a-IGZO by up to 5.6% for temperatures below 300 °C, which is expected to improve the transistor performance, while annealing for longer times leads to a subsequent decrease in density due to oxygen absorption.

Preliminary scaling laws for plasma current, ion kinetic temperature, and plasma number density in the NASA Lewis Bumpy Torus plasma

NASA Technical Reports Server (NTRS)

Roth, J. R.

1976-01-01

Parametric variation of independent variables which may affect the characteristics of the NASA Lewis Bumpy Torus plasma have identified those which have a significant effect on the plasma current, ion kinetic temperature, and plasma number density, and those which do not. Empirical power-law correlations of the plasma current, and the ion kinetic temperature and number density were obtained as functions of the potential applied to the midplane electrode rings, the background neutral gas pressure, and the magnetic field strength. Additional parameters studied include the type of gas, the polarity of the midplane electrode rings (and hence the direction of the radial electric field), the mode of plasma operation, and the method of measuring the plasma number density. No significant departures from the scaling laws appear to occur at the highest ion kinetic temperatures or number densities obtained to date.

Temperature-Robust Neural Function from Activity-Dependent Ion Channel Regulation.

PubMed

O'Leary, Timothy; Marder, Eve

2016-11-07

Many species of cold-blooded animals experience substantial and rapid fluctuations in body temperature. Because biological processes are differentially temperature dependent, it is difficult to understand how physiological processes in such animals can be temperature robust [1-8]. Experiments have shown that core neural circuits, such as the pyloric circuit of the crab stomatogastric ganglion (STG), exhibit robust neural activity in spite of large (20°C) temperature fluctuations [3, 5, 7, 8]. This robustness is surprising because (1) each neuron has many different kinds of ion channels with different temperature dependencies (Q 10 s) that interact in a highly nonlinear way to produce firing patterns and (2) across animals there is substantial variability in conductance densities that nonetheless produce almost identical firing properties. The high variability in conductance densities in these neurons [9, 10] appears to contradict the possibility that robustness is achieved through precise tuning of key temperature-dependent processes. In this paper, we develop a theoretical explanation for how temperature robustness can emerge from a simple regulatory control mechanism that is compatible with highly variable conductance densities [11-13]. The resulting model suggests a general mechanism for how nervous systems and excitable tissues can exploit degenerate relationships among temperature-sensitive processes to achieve robust function. Copyright © 2016 Elsevier Ltd. All rights reserved.

Parametric dependence of ion temperature and relative density in the NASA Lewis SUMMA facility. [superconducting magnetic mirror

NASA Technical Reports Server (NTRS)

Snyder, A.; Lauver, M. R.; Patch, R. W.

1976-01-01

Further hot-ion plasma experiments were conducted in the SUMMA superconducting magnetic mirror facility. A steady-state ExB plasma was formed by applying a strong radially inward dc electric field between cylindrical anodes and hollow cathodes located near the magnetic mirror maxima. Extending the use of water cooling to the hollow cathodes, in addition to the anodes, resulted in higher maximum power input to the plasma. Steady-state hydrogen plasmas with ion kinetic temperatures as high as 830 eV were produced. Functional relations were obtained empirically among the plasma current, voltage, magnetic flux density, ion temperature, and relative ion density. The functional relations were deduced by use of a multiple correlation analysis. Data were obtained for midplane magnetic fields from 0.5 to 3.37 tesla and input power up to 45 kW. Also, initial absolute electron density measurements are reported from a 90 deg Thomson scattering laser system.

On the v-representability of ensemble densities of electron systems

NASA Astrophysics Data System (ADS)

Gonis, A.; Däne, M.

2018-05-01

Analogously to the case at zero temperature, where the density of the ground state of an interacting many-particle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The paper describes a formal procedure that generates the domain of a constrained search over general ensembles (at zero or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a v-representable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of v-representability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the v-representability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. The main formalism is illustrated with numerical results for ensembles of one-dimensional, non-interacting systems of particles under a harmonic potential.

On the v-representability of ensemble densities of electron systems

DOE PAGES

Gonis, A.; Dane, M.

2017-12-30

Analogously to the case at zero temperature, where the density of the ground state of an interacting many-particle system determines uniquely (within an arbitrary additive constant) the external potential acting on the system, the thermal average of the density over an ensemble defined by the Boltzmann distribution at the minimum of the thermodynamic potential, or the free energy, determines the external potential uniquely (and not just modulo a constant) acting on a system described by this thermodynamic potential or free energy. The study describes a formal procedure that generates the domain of a constrained search over general ensembles (at zeromore » or elevated temperatures) that lead to a given density, including as a special case a density thermally averaged at a given temperature, and in the case of a v-representable density determines the external potential leading to the ensemble density. As an immediate consequence of the general formalism, the concept of v-representability is extended beyond the hitherto discussed case of ground state densities to encompass excited states as well. Specific application to thermally averaged densities solves the v-representability problem in connection with the Mermin functional in a manner analogous to that in which this problem was recently settled with respect to the Hohenberg and Kohn functional. Finally, the main formalism is illustrated with numerical results for ensembles of one-dimensional, non-interacting systems of particles under a harmonic potential.« less

Fitting of the Thomson scattering density and temperature profiles on the COMPASS tokamak

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

Stefanikova, E.; Division of Fusion Plasma Physics, KTH Royal Institute of Technology, SE-10691 Stockholm; Peterka, M.

2016-11-15

A new technique for fitting the full radial profiles of electron density and temperature obtained by the Thomson scattering diagnostic in H-mode discharges on the COMPASS tokamak is described. The technique combines the conventionally used modified hyperbolic tangent function for the edge transport barrier (pedestal) fitting and a modification of a Gaussian function for fitting the core plasma. Low number of parameters of this combined function and their straightforward interpretability and controllability provide a robust method for obtaining physically reasonable profile fits. Deconvolution with the diagnostic instrument function is applied on the profile fit, taking into account the dependence onmore » the actual magnetic configuration.« less

Heavy fermion behavior explained by bosons

NASA Technical Reports Server (NTRS)

Kallio, A.; Poykko, S.; Apaja, V.

1995-01-01

Conventional heavy fermion (HF) theories require existence of massive fermions. We show that heavy fermion phenomena can also be simply explained by existence of bosons with moderate mass but temperature dependent concentration below the formation temperature T(sub B), which in turn is close to room temperature. The bosons B(++) are proposed to be in chemical equilibrium with a system of holes h(+): B(++) = h(+) + h(+). This equilibrium is governed by a boson breaking function f(T), which determines the decreasing boson density and the increasing fermion density with increasing temperature. Since HF-compounds are hybridized from minimum two elements, we assume in addition existence of another fermion component h(sub s)(+) with temperature independent density. This spectator component is thought to be the main agent in binding the bosons in analogy with electronic or muonic molecules. Using a linear boson breaking function we can explain temperature dependence of the giant linear specific heat coefficient gamma(T) coming essentially from bosons. The maxima in resistivity, Hall coefficient, and susceptibility are explained by boson localization effects due to the Wigner crystallization. The antiferromagnetic transitions in turn are explained by similar localization of the pairing fermion system when their density n(sub h)(T(sub FL)) becomes lower than n(sub WC), the critical density of Wigner crystallization. The model applies irrespective whether a compound is superconducting or not. The same model explains the occurrence of low temperature antiferromagnetism also in high-T(sub c) superconductors. The double transition in UPt3 is proposed to be due to the transition of the pairing fermion liquid from spin polarized to unpolarized state.

Hidden multiparticle excitation in a weakly interacting Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Watabe, Shohei

2018-03-01

We investigate multiparticle excitation effect on a collective density excitation as well as a single-particle excitation in a weakly interacting Bose-Einstein condensate (BEC). We find that although the weakly interacting BEC offers weak multiparticle excitation spectrum at low temperatures, this multiparticle excitation effect may not remain hidden, but emerges as bimodality in the density response function through the single-particle excitation. Identification of spectra in the BEC between the single-particle excitation and the density excitation is also assessed at nonzero temperatures, which has been known to be unique nature in the BEC at absolute zero temperature.

Evidence for a π-junction in Nb/F/Nb' trilayers from superfluid density measurements

NASA Astrophysics Data System (ADS)

Lemberger, Thomas; Hinton, Michael; Steers, Stanley; Peters, Bryan; Yang, Fengyuan

Two-coil measurements of the sheet superfluid density of Nb/NiV/Nb' trilayers reveal the transition temperatures and volume superfluid densities of both Nb layers, as functions of the thickness, dF, of the intervening ferromagnetic (F) Ni0.96V0.04 layer. The upper transition occurs when the thicker Nb layer goes superconducting and superfluid first appears. Fitting the high-temperature superfluid density to an appropriate functional form reveals the presence of a lower ``transition'' where additional superfluid appears. This event is really a crossover, but the difference is irrelevant here. There is a surprising minimum in superfluid densities of both Nb layers at dF ~ 30 Å, followed by a slow rise. This behavior suggests that a π phase difference between the Nb layers develops at dF ~ 30 Å and continues to larger F thickness. Supported in part by NSF Grant DMR-0805227.

Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

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

Weck, Philippe F.; Kim, Eunja

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

Thermodynamics of technetium: Reconciling theory and experiment using density functional perturbation analysis

DOE PAGES

Weck, Philippe F.; Kim, Eunja

2015-06-11

The structure, lattice dynamics and thermodynamic properties of bulk technetium were investigated within the framework of density functional theory. The phonon density of states spectrum computed with density functional perturbation theory closely matches inelastic coherent neutron scattering measurements. The thermal properties of technetium were derived from phonon frequencies calculated within the quasi-harmonic approximation (QHA), which introduces a volume dependence of phonon frequencies as a part of the anharmonic effect. As a result, the predicted thermal expansion and isobaric heat capacity of technetium are in excellent agreement with available experimental data for temperatures up to ~1600 K.

The viscosity to entropy ratio: From string theory motivated bounds to warm dense matter

DOE PAGES

Faussurier, G.; Libby, S. B.; Silvestrelli, P. L.

2014-07-04

Here, we study the ratio of viscosity to entropy density in Yukawa one-component plasmas as a function of coupling parameter at fixed screening, and in realistic warm dense matter models as a function of temperature at fixed density. In these two situations, the ratio is minimized for values of the coupling parameters that depend on screening, and for temperatures that in turn depend on density and material. In this context, we also examine Rosenfeld arguments relating transport coefficients to excess reduced entropy for Yukawa one-component plasmas. For these cases we show that this ratio is always above the lower-bound conjecturemore » derived from string theory ideas.« less

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

Experimental investigation of adiabatic compression and heating using collision of an MHD-driven jet with a gas target cloud for magnetized target fusion

NASA Astrophysics Data System (ADS)

Seo, Byonghoon; Li, Hui; Bellan, Paul

2017-10-01

We are studying magnetized target fusion using an experimental method where an imploding liner compressing a plasma is simulated by a high-speed MHD-driven plasma jet colliding with a gas target cloud. This has the advantage of being non-destructive so orders of magnitude more shots are possible. Since the actual density and temperature are much more modest than fusion-relevant values, the goal is to determine the scaling of the increase in density and temperature when an actual experimental plasma is adiabatically compressed. Two new-developed diagnostics are operating and providing data. The first new diagnostic is a fiber-coupled interferometer which measures line-integrated electron density not only as a function of time, but also as a function of position along the jet. The second new diagnostic is laser Thomson scattering which measures electron density and temperature at the location where the jet collides with the cloud. These diagnostics show that when the jet collides with a target cloud the jet slows down substantially and both the electron density and temperature increase. The experimental measurements are being compared with 3D MHD and hybrid kinetic numerical simulations that model the actual experimental geometry.

The glass transition temperature of thin films: A molecular dynamics study for a bead-spring model.

PubMed

Stevenson, Craig S; Curro, John G; McCoy, John D

2017-05-28

Molecular dynamics simulations were carried out on free-standing liquid films of different thicknesses h using a bead-spring model of 10 beads per chain. The glass transition temperatures, T g , of the various films were determined from plots of the internal energy versus temperature. We used these simulations to test the validity of our earlier conjecture that the glass transition of a confined liquid could be approximated by pre-averaging over the non-uniform density profile of the film. Using the density profiles from our simulations, we computed the average density of the free-standing films as a function of temperature. In all our film simulations we found, within the error of the simulation, that T g of the film occurred at the same density (or packing fraction) as the bulk system at the bulk glass transition temperature T g B . By equating these densities at their respective glass transition temperatures, as suggested by the simulations, we deduced that T g /T g B is proportional to h 0 /h. This is consistent with previous simulations and experimental data. Moreover, the parameter h 0 is determinable in our model from the density profile of the films.

Nanofluid slip flow over a stretching cylinder with Schmidt and Péclet number effects

NASA Astrophysics Data System (ADS)

Md Basir, Md Faisal; Uddin, M. J.; Md. Ismail, A. I.; Bég, O. Anwar

2016-05-01

A mathematical model is presented for three-dimensional unsteady boundary layer slip flow of Newtonian nanofluids containing gyrotactic microorganisms over a stretching cylinder. Both hydrodynamic and thermal slips are included. By applying suitable similarity transformations, the governing equations are transformed into a set of nonlinear ordinary differential equations with appropriate boundary conditions. The transformed nonlinear ordinary differential boundary value problem is then solved using the Runge-Kutta-Fehlberg fourth-fifth order numerical method in Maple 18 symbolic software. The effects of the controlling parameters on the dimensionless velocity, temperature, nanoparticle volume fractions and microorganism motile density functions have been illustrated graphically. Comparisons of the present paper with the existing published results indicate good agreement and supports the validity and the accuracy of our numerical computations. Increasing bioconvection Schmidt number is observed to depress motile micro-organism density function. Increasing thermal slip parameter leads to a decrease in temperature. Thermal slip also exerts a strong influence on nano-particle concentration. The flow is accelerated with positive unsteadiness parameter (accelerating cylinder) and temperature and micro-organism density function are also increased. However nano-particle concentration is reduced with positive unsteadiness parameter. Increasing hydrodynamic slip is observed to boost temperatures and micro-organism density whereas it decelerates the flow and reduces nano-particle concentrations. The study is relevant to nano-biopolymer manufacturing processes.

Quantum Jeffreys prior for displaced squeezed thermal states

NASA Astrophysics Data System (ADS)

Kwek, L. C.; Oh, C. H.; Wang, Xiang-Bin

1999-09-01

It is known that, by extending the equivalence of the Fisher information matrix to its quantum version, the Bures metric, the quantum Jeffreys prior can be determined from the volume element of the Bures metric. We compute the Bures metric for the displaced squeezed thermal state and analyse the quantum Jeffreys prior and its marginal probability distributions. To normalize the marginal probability density function, it is necessary to provide a range of values of the squeezing parameter or the inverse temperature. We find that if the range of the squeezing parameter is kept narrow, there are significant differences in the marginal probability density functions in terms of the squeezing parameters for the displaced and undisplaced situations. However, these differences disappear as the range increases. Furthermore, marginal probability density functions against temperature are very different in the two cases.

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

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.; Department of Earth- and Environmental Sciences, Ludwig Maximilians Universität, Munich 80333

We studied the low-pressure (0–10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo and density functional theory (DFT) methods. We performed diffusion quantum Monte Carlo (DMC) calculations to obtain accurate static phase diagrams as benchmarks for modern van der Waals density functionals. Using density functional perturbation theory, we computed the phonon contributions to the free energies. Our DFT enthalpy-pressure phase diagrams indicate that the Pbca and P2{sub 1}/c structures are the most stable phases within the studied pressure range. The DMC Gibbs free-energy calculations predict that the room temperature Pbca to P2{sub 1}/c phase transition occurs at 2.1(1)more » GPa. This prediction is consistent with available experimental results at room temperature. Our DMC calculations give 50.6 ± 0.5 kJ/mol for crystalline benzene lattice energy.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

DOE PAGES

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-14

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

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

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

The potential for density functional calculations to predict the properties of matter under extreme conditions depends crucially upon having a non-empirical approximate free energy functional valid over a wide range of state conditions. Unlike the ground-state case, no such free-energy exchange- correlation (XC) functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Application in Kohn-Sham calculations for hot electrons inmore » a static fcc Aluminum lattice demon- strates the combined magnitude of thermal and gradient effects handled by this functional. Its accuracy in the increasingly important warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated temperatures and by low density Al calculations over a wide T range.« less

Ultrasonic fluid densitometer for process control

DOEpatents

Greenwood, Margaret S.

2000-01-01

The present invention is an ultrasonic fluid densitometer that uses at least one pair of transducers for transmitting and receiving ultrasonic signals internally reflected within a material wedge. A temperature sensor is provided to monitor the temperature of the wedge material. Density of a fluid is determined by immersing the wedge into the fluid and measuring reflection of ultrasound at the wedge-fluid interface and comparing a transducer voltage and wedge material temperature to a tabulation as a function of density.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

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

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

DOE PAGES

Pribram-Jones, Aurora; Grabowski, Paul E.; Burke, Kieron

2016-06-08

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

Stochastic density functional theory at finite temperatures

NASA Astrophysics Data System (ADS)

Cytter, Yael; Rabani, Eran; Neuhauser, Daniel; Baer, Roi

2018-03-01

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy KS eigenstates which are obtained from subspace diagonalization. We have developed a stochastic method for applying FT-KS-DFT, that overcomes the bottleneck of calculating the occupied KS orbitals by directly obtaining the density from the KS Hamiltonian. The proposed algorithm scales as O (" close=")N3T3)">N T-1 and is compared with the high-temperature limit scaling O Hot electron inelastic scattering and transmission across graphene surfaces

NASA Astrophysics Data System (ADS)

Kong, Byoung Don; Champlain, James G.; Boos, J. Brad

2017-06-01

Inelastic scattering and transmission of externally injected hot carriers across graphene layers are considered as a function of graphene carrier density, temperature, and surrounding dielectric media. A finite temperature dynamic dielectric function for graphene for an arbitrary momentum q and frequency ω is found under the random phase approximation and a generalized scattering lifetime formalism is used to calculate the scattering and transmission rates. Unusual trends in scattering are found, including declining rates as graphene carrier density increases and interband transition excitations, which highlights the difference with out-of-plane as compared to in-plane transport. The results also show strong temperature dependence with a drastic increase in scattering at room temperature. The calculated scattering rate at T = 300 K shows a wide variation from 0.2 to 10 fs-1 depending on graphene carrier density, incident carrier momentum, and surrounding dielectrics. The analysis suggests that a transmission rate greater than 0.9 for a carrier with kinetic energy over 1 eV is achievable by carefully controlling the graphene carrier density in conjunction with the use of high-κ dielectric materials. Potential applications to electronic and electro-optical devices are also discussed.

Verification of Loop Diagnostics

NASA Technical Reports Server (NTRS)

Winebarger, A.; Lionello, R.; Mok, Y.; Linker, J.; Mikic, Z.

2014-01-01

Many different techniques have been used to characterize the plasma in the solar corona: density-sensitive spectral line ratios are used to infer the density, the evolution of coronal structures in different passbands is used to infer the temperature evolution, and the simultaneous intensities measured in multiple passbands are used to determine the emission measure. All these analysis techniques assume that the intensity of the structures can be isolated through background subtraction. In this paper, we use simulated observations from a 3D hydrodynamic simulation of a coronal active region to verify these diagnostics. The density and temperature from the simulation are used to generate images in several passbands and spectral lines. We identify loop structures in the simulated images and calculate the loop background. We then determine the density, temperature and emission measure distribution as a function of time from the observations and compare with the true temperature and density of the loop. We find that the overall characteristics of the temperature, density, and emission measure are recovered by the analysis methods, but the details of the true temperature and density are not. For instance, the emission measure curves calculated from the simulated observations are much broader than the true emission measure distribution, though the average temperature evolution is similar. These differences are due, in part, to inadequate background subtraction, but also indicate a limitation of the analysis methods.

Topological Phase Transitions in Zinc-Blende Semimetals Driven Exclusively by Electronic Temperature

NASA Astrophysics Data System (ADS)

Trushin, Egor; Görling, Andreas

2018-04-01

We show that electronic phase transitions in zinc-blende semimetals with quadratic band touching (QBT) at the center of the Brillouin zone, like GaBi, InBi, or HgTe, can occur exclusively due to a change of the electronic temperature without the need to involve structural transformations or electron-phonon coupling. The commonly used Kohn-Sham density-functional methods based on local and semilocal density functionals employing the local density approximation (LDA) or generalized gradient approximations (GGAs), however, are not capable of describing such phenomena because they lack an intrinsic temperature dependence and account for temperature only via the occupation of bands, which essentially leads only to a shift of the Fermi level without changing the shape or topology of bands. Kohn-Sham methods using the exact temperature-dependent exchange potential, not to be confused with the Hartree-Fock exchange potential, on the other hand, describe such phase transitions. A simple modeling of correlation effects can be achieved by screening of the exchange. In the considered zinc-blende compounds the QBT is unstable at low temperatures and a transition to electronic states without QBT takes place. In the case of HgTe and GaBi Weyl points of type I and type II, respectively, emerge during the transitions. This demonstrates that Kohn-Sham methods can describe such topological phase transitions provided they are based on functionals more accurate than those within the LDA or GGA. Moreover, the electronic temperature is identified as a handle to tune topological materials.

Molecular and Kinetic Models for High-rate Thermal Degradation of Polyethylene

DOE PAGES

Lane, J. Matthew; Moore, Nathan W.

2018-02-01

Thermal degradation of polyethylene is studied under the extremely high rate temperature ramps expected in laser-driven and X-ray ablation experiments—from 10 10 to 10 14 K/s in isochoric, condensed phases. The molecular evolution and macroscopic state variables are extracted as a function of density from reactive molecular dynamics simulations using the ReaxFF potential. The enthalpy, dissociation onset temperature, bond evolution, and observed cross-linking are shown to be rate dependent. These results are used to parametrize a kinetic rate model for the decomposition and coalescence of hydrocarbons as a function of temperature, temperature ramp rate, and density. In conclusion, the resultsmore » are contrasted to first-order random-scission macrokinetic models often assumed for pyrolysis of linear polyethylene under ambient conditions.« less

Molecular and Kinetic Models for High-rate Thermal Degradation of Polyethylene

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

Lane, J. Matthew; Moore, Nathan W.

Thermal degradation of polyethylene is studied under the extremely high rate temperature ramps expected in laser-driven and X-ray ablation experiments—from 10 10 to 10 14 K/s in isochoric, condensed phases. The molecular evolution and macroscopic state variables are extracted as a function of density from reactive molecular dynamics simulations using the ReaxFF potential. The enthalpy, dissociation onset temperature, bond evolution, and observed cross-linking are shown to be rate dependent. These results are used to parametrize a kinetic rate model for the decomposition and coalescence of hydrocarbons as a function of temperature, temperature ramp rate, and density. In conclusion, the resultsmore » are contrasted to first-order random-scission macrokinetic models often assumed for pyrolysis of linear polyethylene under ambient conditions.« less

Communication: Simple liquids' high-density viscosity

NASA Astrophysics Data System (ADS)

Costigliola, Lorenzo; Pedersen, Ulf R.; Heyes, David M.; Schrøder, Thomas B.; Dyre, Jeppe C.

2018-02-01

This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.

How Molecular Structure Affects Mechanical Properties of an Advanced Polymer

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.; Hinkley, Jeffrey A.

2000-01-01

density was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength all as a function of molecular weight and test temperature were determined. For the uncrosslinked SI material, it was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. For the crosslinked PETI-SI material, it was shown that the effect of crosslinking significantly enhances the mechanical performance of the low molecular weight material; comparable to that exhibited by the high molecular weight material.

IPS analysis on relationship among velocity, density and temperature of the solar wind

NASA Astrophysics Data System (ADS)

Hayashi, K.; Tokumaru, M.; Fujiki, K.

2015-12-01

The IPS(Interplanetary Scintillation)-MHD(magnetohydrodynamics) tomography is a method we have developed to determine three-dimensional MHD solution of the solar wind that best matches the line-of-sight IPS solar-wind speed data (Hayashi et al., 2003). The tomographic approach is an iteration method in which IPS observations are simulated in MHD steady-state solution, then differences between the simulated observation and the actual IPS observation is reduced by modifying solar-wind boundary map at 50 solar radii. This forward model needs to assume solar wind density and temperature as function of speed. We use empirical functions, N(V) and T(V), derived from Helios in-situ measurement data within 0.5 AU in 1970s. For recent years, especially after 2006, these functions yield higher densities and lower temperatures than in-situ measurements indicate. To characterize the differences between the simulated and actual solar wind plasma, we tune parameters in the functions so that agreements with in-situ data (near the Earth and at Ulysses) will be optimized. This optimization approach can help better simulations of the solar corona and heliosphere, and will help our understandings on roles of magnetic field in solar wind heating and acceleration.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

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

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

The density structure and star formation rate of non-isothermal polytropic turbulence

NASA Astrophysics Data System (ADS)

Federrath, Christoph; Banerjee, Supratik

2015-04-01

The interstellar medium of galaxies is governed by supersonic turbulence, which likely controls the star formation rate (SFR) and the initial mass function (IMF). Interstellar turbulence is non-universal, with a wide range of Mach numbers, magnetic fields strengths and driving mechanisms. Although some of these parameters were explored, most previous works assumed that the gas is isothermal. However, we know that cold molecular clouds form out of the warm atomic medium, with the gas passing through chemical and thermodynamic phases that are not isothermal. Here we determine the role of temperature variations by modelling non-isothermal turbulence with a polytropic equation of state (EOS), where pressure and temperature are functions of gas density, P˜ ρ ^Γ, T ˜ ρΓ - 1. We use grid resolutions of 20483 cells and compare polytropic exponents Γ = 0.7 (soft EOS), Γ = 1 (isothermal EOS) and Γ = 5/3 (stiff EOS). We find a complex network of non-isothermal filaments with more small-scale fragmentation occurring for Γ < 1, while Γ > 1 smoothes out density contrasts. The density probability distribution function (PDF) is significantly affected by temperature variations, with a power-law tail developing at low densities for Γ > 1. In contrast, the PDF becomes closer to a lognormal distribution for Γ ≲ 1. We derive and test a new density variance-Mach number relation that takes Γ into account. This new relation is relevant for theoretical models of the SFR and IMF, because it determines the dense gas mass fraction of a cloud, from which stars form. We derive the SFR as a function of Γ and find that it decreases by a factor of ˜5 from Γ = 0.7 to 5/3.

A new temperature and humidity dependent surface site density approach for deposition ice nucleation

NASA Astrophysics Data System (ADS)

Steinke, I.; Hoose, C.; Möhler, O.; Connolly, P.; Leisner, T.

2014-07-01

Deposition nucleation experiments with Arizona Test Dust (ATD) as a surrogate for mineral dusts were conducted at the AIDA cloud chamber at temperatures between 220 and 250 K. The influence of the aerosol size distribution and the cooling rate on the ice nucleation efficiencies was investigated. Ice nucleation active surface site (INAS) densities were calculated to quantify the ice nucleation efficiency as a function of temperature, humidity and the aerosol surface area concentration. Additionally, a contact angle parameterization according to classical nucleation theory was fitted to the experimental data in order to relate the ice nucleation efficiencies to contact angle distributions. From this study it can be concluded that the INAS density formulation is a very useful tool to decribe the temperature and humidity dependent ice nucleation efficiency of ATD particles. Deposition nucleation on ATD particles can be described by a temperature and relative humidity dependent INAS density function ns(T, Sice) with ns(xtherm) = 1.88 × 105 \\centerdot exp(0.2659 \\centerdot xtherm) [m-2] (1) where the thermodynamic variable xtherm is defined as xtherm = -(T - 273.2) + (Sice-1) × 100 (2) with Sice>1 and within a temperature range between 226 and 250 K. For lower temperatures, xtherm deviates from a linear behavior with temperature and relative humidity over ice. Two different approaches for describing the time dependence of deposition nucleation initiated by ATD particles are proposed. Box model estimates suggest that the time dependent contribution is only relevant for small cooling rates and low number fractions of ice-active particles.

Mapping out the QCD phase transition in multiparticle production

NASA Astrophysics Data System (ADS)

Kabana, Sonja; Minkowski, Peter

2001-04-01

We analyse multiparticle production in a thermal framework for seven central nucleus + nucleus collisions, e+ + e- annihilation into hadrons on the Z resonance and four hadronic reactions p + p and p + pbar with partial centrality selection), with centre of mass energies ranging from √(s) = 2.6 GeV (per nucleon pair) to 1.8 TeV. Thermodynamic parameters at chemical freeze-out (temperature and baryon and strangeness fugacities) are obtained from appropriate fits, generally improving in quality for reactions subjected to centrality cuts. All systems with non-vanishing fugacities are extrapolated along trajectories of equal energy density, density and entropy density to zero fugacities. The so-obtained temperatures extrapolated to zero fugacities as a function of initial energy density ɛin universally show a strong rise followed by a saturating limit of Tlim = 155 +/- 6 +/- 20 MeV. We interpret this behaviour as mapping out the boundary between quark gluon plasma and hadronic phases. The ratio of strange antiquarks to light ones as a function of the initial energy density ɛin shows the same behaviour as the temperature, saturating at a value of 0.365 +/- 0.033 +/- 0.07. No distinctive feature of `strangeness enhancement' is seen for heavy ion collisions relative to hadronic and leptonic reactions, when compared at the same initial energy density.

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.

On the phase diagram of water with density functional theory potentials: the melting temperature of Ice I-h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

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

Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.

2009-06-11

The melting temperature (Tm) of ice Ih was determined from constant enthalphy (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations to be 417±3 K for the Perdew-Burke-Ernzerhof (PBE) and 411±4 K for the Becke-Lee-Yang-Parr (BLYP) density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P = 2,500 and 10,000 bar and a density ρ = 1 g/cm3, respectively. This suggests that ambient condition simulations at ρ = 1 g/cm3 will rather describe a supercooled state that is overstructured when compared to liquid water. This work was supported by the US Department of Energy Office of Basic Energy Sciences' Chemicalmore » Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less

An Equation of State for Hypersaline Water in Great Salt Lake, Utah, USA

USGS Publications Warehouse

Naftz, D.L.; Millero, F.J.; Jones, B.F.; Green, W.R.

2011-01-01

Great Salt Lake (GSL) is one of the largest and most saline lakes in the world. In order to accurately model limnological processes in GSL, hydrodynamic calculations require the precise estimation of water density (??) under a variety of environmental conditions. An equation of state was developed with water samples collected from GSL to estimate density as a function of salinity and water temperature. The ?? of water samples from the south arm of GSL was measured as a function of temperature ranging from 278 to 323 degrees Kelvin (oK) and conductivity salinities ranging from 23 to 182 g L-1 using an Anton Paar density meter. These results have been used to develop the following equation of state for GSL (?? = ?? 0.32 kg m-3): ?? - ??0 = 184.01062 + 1.04708 * S - 1.21061*T + 3.14721E - 4*S2 + 0.00199T2 where ??0 is the density of pure water in kg m-3, S is conductivity salinity g L-1, and T is water temperature in degrees Kelvin. ?? 2011 U.S. Government.

Oxygen reduction on a Pt(111) catalyst in HT-PEM fuel cells by density functional theory

NASA Astrophysics Data System (ADS)

Sun, Hong; Li, Jie; Almheiri, Saif; Xiao, Jianyu

2017-08-01

The oxygen reduction reaction plays an important role in the performance of high-temperature proton exchange membrane (HT-PEM) fuel cells. In this study, a molecular dynamics model, which is based on the density functional theory and couples the system's energy, the exchange-correlation energy functional, the charge density distribution function, and the simplified Kohn-Sham equation, was developed to simulate the oxygen reduction reaction on a Pt(111) surface. Additionally, an electrochemical reaction system on the basis of a four-electron reaction mechanism was also developed for this simulation. The reaction path of the oxygen reduction reaction, the product structure of each reaction step and the system's energy were simulated. It is found that the first step reaction of the first hydrogen ion with the oxygen molecule is the controlling step of the overall reaction. Increasing the operating temperature speeds up the first step reaction rate and slightly decreases its reaction energy barrier. Our results provide insight into the working principles of HT-PEM fuel cells.

A density functional theory for colloids with two multiple bonding associating sites.

PubMed

Haghmoradi, Amin; Wang, Le; Chapman, Walter G

2016-06-22

Wertheim's multi-density formalism is extended for patchy colloidal fluids with two multiple bonding patches. The theory is developed as a density functional theory to predict the properties of an associating inhomogeneous fluid. The equation of state developed for this fluid depends on the size of the patch, and includes formation of cyclic, branched and linear clusters of associated species. The theory predicts the density profile and the fractions of colloids in different bonding states versus the distance from one wall as a function of bulk density and temperature. The predictions from our theory are compared with previous results for a confined fluid with four single bonding association sites. Also, comparison between the present theory and Monte Carlo simulation indicates a good agreement.

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Technical Reports Server (NTRS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-01-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Prediction of dislocation generation during Bridgman growth of GaAs crystals

NASA Astrophysics Data System (ADS)

Tsai, C. T.; Yao, M. W.; Chait, Arnon

1992-11-01

Dislocation densities are generated in GaAs single crystals due to the excessive thermal stresses induced by temperature variations during growth. A viscoplastic material model for GaAs, which takes into account the movement and multiplication of dislocations in the plastic deformation, is developed according to Haasen's theory. The dislocation density is expressed as an internal state variable in this dynamic viscoplastic model. The deformation process is a nonlinear function of stress, strain rate, dislocation density and temperature. The dislocation density in the GaAs crystal during vertical Bridgman growth is calculated using a nonlinear finite element model. The dislocation multiplication in GaAs crystals for several temperature fields obtained from thermal modeling of both the GTE GaAs experimental data and artificially designed data are investigated.

Molecular Dynamics Modeling of Thermal Properties of Aluminum Near Melting Line

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

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

2006-08-03

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

Contact angle of sessile drops in Lennard-Jones systems.

PubMed

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

Temperature and speed of testing influence on the densification and recovery of polyurethane foams

NASA Astrophysics Data System (ADS)

Apostol, Dragoş Alexandru; Constantinescu, Dan Mihai

2013-02-01

Polyurethane foams with densities of 35, 93, and 200 kg/m3 were tested in compression at three levels of temperatures as: -60 °C, 23 °C, and 80 °C. The influence of speed of testing from 2 mm/min up to 6 m/s (0.0014 to 545 s-1) on the response of the foams is analyzed. Testing is done separately on the rise direction and on the in-plane direction of the foams, and differences in their behavior are commented. With interpolation functions which approximate the plateau and densification region, the specific strain energy is calculated together with the energy efficiency and onset strain of densification. A Nagy-type phenomenological strain-rate-dependent model is proposed to generate engineering stress-strain curves and is validated through comparison with experimental stress-strain curves obtained at different speeds of testing. Starting from a reference experimental curve, two material parameters which are density and temperature dependent are established. Foam recovery for each density of the polyurethane foams is analyzed as a function of direction of testing, temperature, and speed of testing.

Analysis of laser shock experiments on precompressed samples using a quartz reference and application to warm dense hydrogen and helium

DOE PAGES

Brygoo, Stephanie; Millot, Marius; Loubeyre, Paul; ...

2015-11-16

Megabar (1 Mbar = 100 GPa) laser shocks on precompressed samples allow reaching unprecedented high densities and moderately high ~10 3–10 4 K temperatures. We describe in this paper a complete analysis framework for the velocimetry (VISAR) and pyrometry (SOP) data produced in these experiments. Since the precompression increases the initial density of both the sample of interest and the quartz reference for pressure-density, reflectivity, and temperature measurements, we describe analytical corrections based on available experimental data on warm dense silica and density-functional-theory based molecular dynamics computer simulations. Finally, using our improved analysis framework, we report a re-analysis of previouslymore » published data on warm dense hydrogen and helium, compare the newly inferred pressure, density, and temperature data with most advanced equation of state models and provide updated reflectivity values.« less

Glass Formation of n-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model

NASA Astrophysics Data System (ADS)

Xie, Gui-long; Zhang, Yong-hong; Huang, Shi-ping

2012-04-01

Using coarse-grained molecular dynamics simulations based on Gay-Berne potential model, we have simulated the cooling process of liquid n-butanol. A new set of GB parameters are obtained by fitting the results of density functional theory calculations. The simulations are carried out in the range of 290-50 K with temperature decrements of 10 K. The cooling characteristics are determined on the basis of the variations of the density, the potential energy and orientational order parameter with temperature, whose slopes all show discontinuity. Both the radial distribution function curves and the second-rank orientational correlation function curves exhibit splitting in the second peak. Using the discontinuous change of these thermodynamic and structure properties, we obtain the glass transition at an estimate of temperature Tg=120±10 K, which is in good agreement with experimental results 110±1 K.

Solvation effect of bacteriochlorophyll excitons in light-harvesting complex LH2.

PubMed

Urboniene, V; Vrublevskaja, O; Trinkunas, G; Gall, A; Robert, B; Valkunas, L

2007-09-15

We have characterized the influence of the protein environment on the spectral properties of the bacteriochlorophyll (Bchl) molecules of the peripheral light-harvesting (or LH2) complex from Rhodobacter sphaeroides. The spectral density functions of the pigments responsible for the 800 and 850 nm electronic transitions were determined from the temperature dependence of the Bchl absorption spectra in different environments (detergent micelles and native membranes). The spectral density function is virtually independent of the hydrophobic support that the protein experiences. The reorganization energy for the B850 Bchls is 220 cm(-1), which is almost twice that of the B800 Bchls, and its Huang-Rhys factor reaches 8.4. Around the transition point temperature, and at higher temperatures, both the static spectral inhomogeneity and the resonance interactions become temperature-dependent. The inhomogeneous distribution function of the transitions exhibits less temperature dependence when LH2 is embedded in membranes, suggesting that the lipid phase protects the protein. However, the temperature dependence of the fluorescence spectra of LH2 cannot be fitted using the same parameters determined from the analysis of the absorption spectra. Correct fitting requires the lowest exciton states to be additionally shifted to the red, suggesting the reorganization of the exciton spectrum.

Critical temperature for shape transition in hot nuclei within covariant density functional theory

NASA Astrophysics Data System (ADS)

Zhang, W.; Niu, Y. F.

2018-05-01

Prompted by the simple proportional relation between critical temperature for pairing transition and pairing gap at zero temperature, we investigate the relation between critical temperature for shape transition and ground-state deformation by taking even-even Cm-304286 isotopes as examples. The finite-temperature axially deformed covariant density functional theory with BCS pairing correlation is used. Since the Cm isotopes are the newly proposed nuclei with octupole correlations, we studied in detail the free energy surface, the Nilsson single-particle (s.p.) levels, and the components of s.p. levels near the Fermi level in 292Cm. Through this study, the formation of octupole equilibrium is understood by the contribution coming from the octupole driving pairs with Ω [N ,nz,ml] and Ω [N +1 ,nz±3 ,ml] for single-particle levels near the Fermi surfaces as it provides a good manifestation of the octupole correlation. Furthermore, the systematics of deformations, pairing gaps, and the specific heat as functions of temperature for even-even Cm-304286 isotopes are discussed. Similar to the relation between the critical pairing transition temperature and the pairing gap at zero temperature Tc=0.6 Δ (0 ) , a proportional relation between the critical shape transition temperature and the deformation at zero temperature Tc=6.6 β (0 ) is found for both octupole shape transition and quadrupole shape transition for the isotopes considered.

Thermodynamics of an Attractive 2D Fermi Gas

NASA Astrophysics Data System (ADS)

Fenech, K.; Dyke, P.; Peppler, T.; Lingham, M. G.; Hoinka, S.; Hu, H.; Vale, C. J.

2016-01-01

Thermodynamic properties of matter are conveniently expressed as functional relations between variables known as equations of state. Here we experimentally determine the compressibility, density, and pressure equations of state for an attractive 2D Fermi gas in the normal phase as a function of temperature and interaction strength. In 2D, interacting gases exhibit qualitatively different features to those found in 3D. This is evident in the normalized density equation of state, which peaks at intermediate densities corresponding to the crossover from classical to quantum behavior.

Search for the First-Order Liquid-to-Liquid Phase Transition in Low-Temperature Confined Water by Neutron Scattering

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

Chen, Sow-Hsin; Wang, Zhe; Kolesnikov, Alexander I

2013-01-01

It has been conjectured that a 1st order liquid-to-liquid (L-L) phase transition (LLPT) between high density liquid (HDL) and low density liquid (LDL) in supercooled water may exist, as a thermodynamic extension to the liquid phase of the 1st order transition established between the two bulk solid phases of amorphous ice, the high density amorphous ice (HDA) and the low density amorphous ice (LDA). In this paper, we first recall our previous attempts to establish the existence of the 1st order L-L phase transition through the use of two neutron scattering techniques: a constant Q elastic diffraction study of isobaricmore » temperature scan of the D2O density, namely, the equation of state (EOS) measurements. A pronounced density hysteresis phenomenon in the temperature scan of the density above P = 1500 bar is observed which gives a plausible evidence of crossing the 1st order L-L phase transition line above this pressure; an incoherent quasi-elastic scattering measurements of temperature-dependence of the alpha-relaxation time of H2O at a series of pressures, namely, the study of the Fragile-to-Strong dynamic crossover (FSC) phenomenon as a function of pressure which we interpreted as the results of crossing the Widom line in the one-phase region. In this new experiment, we used incoherent inelastic neutron scattering (INS) to measure the density of states (DOS) of H atoms in H2O molecules in confined water as function of temperature and pressure, through which we may be able to follow the emergence of the LDL and HDL phases at supercooled temperature and high pressures. We here report for the first time the differences of librational and translational DOSs between the hypothetical HDL and LDL phases, which are similar to the corresponding differences between the well-established HDA and LDA ices. This is plausible evidence that the HDL and LDL phases are the thermodynamic extensions of the corresponding amorphous solid water HDA and LDA ices.« less

Search for the first-order liquid-to-liquid phase transition in low-temperature confined water by neutron scattering

NASA Astrophysics Data System (ADS)

Chen, Sow-Hsin; Wang, Zhe; Kolesnikov, Alexander I.; Zhang, Yang; Liu, Kao-Hsiang

2013-02-01

It has been conjectured that a 1st order liquid-to-liquid (L-L) phase transition (LLPT) between high density liquid (HDL) and low density liquid (LDL) in supercooled water may exist, as a thermodynamic extension to the liquid phase of the 1st order transition established between the two bulk solid phases of amorphous ice, the high density amorphous ice (HDA) and the low density amorphous ice (LDA). In this paper, we first recall our previous attempts to establish the existence of the 1st order L-L phase transition through the use of two neutron scattering techniques: a constant Q elastic diffraction study of isobaric temperature scan of the D2O density, namely, the equation of state (EOS) measurements. A pronounced density hysteresis phenomenon in the temperature scan of the density above P = 1500 bar is observed which gives a plausible evidence of crossing the 1st order L-L phase transition line above this pressure; an incoherent quasi-elastic scattering measurements of temperature-dependence of the α-relaxation time of H2O at a series of pressures, namely, the study of the Fragile-to-Strong dynamic crossover (FSC) phenomenon as a function of pressure which we interpreted as the results of crossing the Widom line in the one-phase region. In this new experiment, we used incoherent inelastic neutron scattering (INS) to measure the density of states (DOS) of H atoms in H2O molecules in confined water as function of temperature and pressure, through which we may be able to follow the emergence of the LDL and HDL phases at supercooled temperature and high pressures. We here report for the first time the differences of librational and translational DOSs between the hypothetical HDL and LDL phases, which are similar to the corresponding differences between the well-established HDA and LDA ices. This is plausible evidence that the HDL and LDL phases are the thermodynamic extensions of the corresponding amorphous solid water HDA and LDA ices.

A classical density-functional theory for describing water interfaces.

PubMed

Hughes, Jessica; Krebs, Eric J; Roundy, David

2013-01-14

We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water.

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

A space-based climatology of diurnal MLT tidal winds, temperatures and densities from UARS wind measurements

NASA Astrophysics Data System (ADS)

Svoboda, Aaron A.; Forbes, Jeffrey M.; Miyahara, Saburo

2005-11-01

A self-consistent global tidal climatology, useful for comparing and interpreting radar observations from different locations around the globe, is created from space-based Upper Atmosphere Research Satellite (UARS) horizontal wind measurements. The climatology created includes tidal structures for horizontal winds, temperature and relative density, and is constructed by fitting local (in latitude and height) UARS wind data at 95 km to a set of basis functions called Hough mode extensions (HMEs). These basis functions are numerically computed modifications to Hough modes and are globally self-consistent in wind, temperature, and density. We first demonstrate this self-consistency with a proxy data set from the Kyushu University General Circulation Model, and then use a linear weighted superposition of the HMEs obtained from monthly fits to the UARS data to extrapolate the global, multi-variable tidal structure. A brief explanation of the HMEs’ origin is provided as well as information about a public website that has been set up to make the full extrapolated data sets available.

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Erba, A.; Maul, J.; Itou, M.; Dovesi, R.; Sakurai, Y.

2015-09-01

Anharmonic thermal effects on the electron momentum distribution of a lithium fluoride single crystal are experimentally measured through high-resolution Compton scattering and theoretically modeled with ab initio simulations, beyond the harmonic approximation to the lattice potential, explicitly accounting for thermal expansion. Directional Compton profiles are measured at two different temperatures, 10 and 300 K, with a high momentum space resolution (0.10 a.u. in full width at half maximum), using synchrotron radiation. The effect of temperature on measured directional Compton profiles is clearly revealed by oscillations extending almost up to |p |=4 a .u . , which perfectly match those predicted from quantum-mechanical simulations. The wave-function-based Hartree-Fock method and three classes of the Kohn-Sham density functional theory (local-density, generalized-gradient, and hybrid approximations) are adopted. The lattice thermal expansion, as described with the quasiharmonic approach, is found to entirely account for the effect of temperature on the electron momentum density within the experimental accuracy.

Structure and orientational ordering in a fluid of elongated quadrupolar molecules

NASA Astrophysics Data System (ADS)

Singh, Ram Chandra

2013-01-01

A second-order density-functional theory is used to study the effect of quadrupolar interactions on the isotropic-nematic transition in a system of fluids of elongated molecules interacting via the Gay-Berne potential. The direct pair-correlation functions of the coexisting isotropic fluid that enter in the theory as input information are obtained by solving the Ornstein-Zernike equation using the Percus-Yevick integral equation theory in the (reduced) temperature range of 1.6≤T∗≤3.0 for different densities, temperatures and quadrupole moments. Using the harmonic coefficients of the direct pair-correlation functions, isotropic-nematic phase coexistence and thermodynamic parameters have been calculated. The theoretical results have been compared with the available computer simulation results.

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

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Temperature dependent self-compensation in Al- and Ga-doped Mg0.05 Zn0.95 O thin films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Mavlonov, Abdurashid; Richter, Steffen; von Wenckstern, Holger; Schmidt-Grund, Rüdiger; Lorenz, Michael; Grundmann, Marius

2016-11-01

We studied the doping efficiency of Al and Ga dopants in (Mg,Zn)O alloys as a function of the growth temperature and post growth annealing times. High-temperature growth results in the highest structural quality and highest electron mobility; the doping efficiency is limited by the dopant's solubility. It was investigated in detail that a low growth temperature is needed to achieve free carrier densities above the solubility limit of the dopants. Samples grown at temperatures of 300 °C and below have a free carrier density significantly above the solubility limit yielding the minimum resistivity of ρmin=4.8 ×10-4 Ω cm for Mg0.05 Zn0.95 O:Al thin films grown on glass at 300 °C . Annealing of these samples reduces the free carrier density and the absorption edge to values similar to those of samples grown at high temperatures. The saturation of the free carrier density and the optical bandgap at their high temperature growth/annealing values is explained by the thermal creation of acceptor-like compensating defects in thermodynamic equilibrium.

Lithium thionyl chloride high rate discharge

NASA Technical Reports Server (NTRS)

Klinedinst, K. A.

1980-01-01

Improvements in high rate lithium thionyl chloride power technology achieved by varying the electrolyte composition, operating temperature, cathode design, and cathode composition are discussed. Discharge capacities are plotted as a function of current density, cell voltage, and temperature.

Correlations between critical current density, j{sub c}, critical temperature, T{sub c}, and structural quality of Y{sub 1}B{sub 2}Cu{sub 3}O{sub 7-x} thin superconducting films

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

Chrzanowski, J.; Xing, W.B.; Atlan, D.

1994-12-31

Correlations between critical current density (j{sub c}) critical temperature (T{sub c}) and the density of edge dislocations and nonuniform strain have been observed in YBCO thin films deposited by pulsed laser ablation on (001) LaAlO{sub 3} single crystals. Distinct maxima in j{sub c} as a function of the linewidths of the (00{ell}) Bragg reflections and as a function of the mosaic spread have been found in the epitaxial films. These maxima in j{sub c} indicate that the magnetic flux lines, in films of structural quality approaching that of single crystals, are insufficiently pinned which results in a decreased critical currentmore » density. T{sub c} increased monotonically with improving crystalline quality and approached a value characteristic of a pure single crystal. A strong correlation between j{sub c} and the density of edge dislocations N{sub D} was found. At the maximum of the critical current density the density of edge dislocations was estimated to be N{sub D}{approximately}1-2 x 10{sup 9}/cm{sup 2}.« less

Correlations between critical current density, j(sub c), critical temperature, T(sub c),and structural quality of Y1B2Cu3O(7-x) thin superconducting films

NASA Technical Reports Server (NTRS)

Chrzanowski, J.; Xing, W. B.; Atlan, D.; Irwin, J. C.; Heinrich, B.; Cragg, R. A.; Zhou, H.; Angus, V.; Habib, F.; Fife, A. A.

1995-01-01

Correlations between critical current density (j(sub c)) critical temperature (T(sub c)) and the density of edge dislocations and nonuniform strain have been observed in YBCO thin films deposited by pulsed laser ablation on (001) LaAlO3 single crystals. Distinct maxima in j(sub c) as a function of the linewidths of the (00 l) Bragg reflections and as a function of the mosaic spread have been found in the epitaxial films. These maxima in j(sub c) indicate that the magnetic flux lines, in films of structural quality approachingthat of single crystals, are insufficiently pinned which results in a decreased critical current density. T(sub c) increased monotonically with improving crystalline quality and approached a value characteristic of a pure single crystal. A strong correlation between j(sub c) and the density of edge dislocations ND was found. At the maximum of the critical current density the density of edge dislocations was estimated to be N(sub D) approximately 1-2 x 10(exp 9)/sq cm.

Impacts of warming revealed by linking resource growth rates with consumer functional responses.

PubMed

West, Derek C; Post, David M

2016-05-01

Warming global temperatures are driving changes in species distributions, growth and timing, but much uncertainty remains regarding how climate change will alter species interactions. Consumer-Resource interactions in particular can be strongly impacted by changes to the relative performance of interacting species. While consumers generally gain an advantage over their resources with increasing temperatures, nonlinearities can change this relation near temperature extremes. We use an experimental approach to determine how temperature changes between 5 and 30 °C will alter the growth of the algae Scenedesmus obliquus and the functional responses of the small-bodied Daphnia ambigua and the larger Daphnia pulicaria. The impact of warming generally followed expectations, making both Daphnia species more effective grazers, with the increase in feeding rates outpacing the increases in algal growth rate. At the extremes of our temperature range, however, warming resulted in a decrease in Daphnia grazing effectiveness. Between 25 and 30 °C, both species of Daphnia experienced a precipitous drop in feeding rates, while algal growth rates remained high, increasing the likelihood of algal blooms in warming summer temperatures. Daphnia pulicaria performed significantly better at cold temperatures than D. ambigua, but by 20 °C, there was no significant difference between the two species, and at 25 °C, D. ambigua outperformed D. pulicaria. Warming summer temperatures will favour the smaller D. ambigua, but only over a narrow temperature range, and warming beyond 25 °C could open D. ambigua to invasion from tropical species. By fitting our results to temperature-dependent functions, we develop a temperature- and density-dependent model, which produces a metric of grazing effectiveness, quantifying the grazer density necessary to halt algal growth. This approach should prove useful for tracking the transient dynamics of other density-dependent consumer-resource interactions, such as agricultural pests and biological-control agents. © 2016 The Authors. Journal of Animal Ecology © 2016 British Ecological Society.

Low temperature thermophysical properties of lunar soil

NASA Technical Reports Server (NTRS)

Cremers, C. J.

1973-01-01

The thermal conductivity and thermal diffusivity of lunar fines samples from the Apollo 11 and Apollo 12 missions, determined at low temperatures as a function of temperature and various densities, are reviewed. It is shown that the thermal conductivity of lunar soil is nearly the same as that of terrestrial basaltic rock under the same temperature and pressure conditions.

Low-density, high-strength intermetallic matrix composites by XD (trademark) synthesis

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Dipietro, M. S.; Brown, S. A.; Whittenberger, J. D.

1991-01-01

A feasibility study was conducted to evaluate the potential of particulate composites based on low-density, L1(sub 2) trialuminide matrices for high-temperature applications. The compounds evaluated included Al22Fe3Ti8 (as a multiphase matrix), Al67Ti25Cr8, and Al66Ti25Mn9. The reinforcement consisted of TiB2 particulates. The TiB2 composites were processed by ingot and powder metallurgy techniques. Microstructural characterization and mechanical testing were performed in the hot-pressed and hot-isostatic-pressed condition. The casting were sectioned and isothermally forged into pancakes. All the materials were tested in compression as a function of temperature, and at high temperatures as a function of strain rate. The test results are discussed.

Relationship between dislocation and the visible luminescence band observed in ZnO epitaxial layers grown on c-plane p-GaN templates by chemical vapor deposition technique

NASA Astrophysics Data System (ADS)

Saroj, Rajendra K.; Dhar, S.

2016-08-01

ZnO epitaxial layers are grown on c-plane GaN (p-type)/sapphire substrates using a chemical vapor deposition technique. Structural and luminescence properties of these layers have been studied systematically as a function of various growth parameters. It has been found that high quality ZnO epitaxial layers can indeed be grown on GaN films at certain optimum conditions. It has also been observed that the growth temperature and growth time have distinctly different influences on the screw and edge dislocation densities. While the growth temperature affects the density of edge dislocations more strongly than that of screw dislocations, an increase of growth duration leads to a rapid drop in the density of screw dislocation, whereas the density of edge dislocation hardly changes. Densities of both edge and screw dislocations are found to be minimum at a growth temperature of 500 °C. Interestingly, the defect related visible luminescence intensity also shows a minimum at the same temperature. Our study indeed suggests that the luminescence feature is related to threading edge dislocation. A continuum percolation model, where the defects responsible for visible luminescence are considered to be formed under the influence of the strain field surrounding the threading edge dislocations, is proposed. The theory explains the observed variation of the visible luminescence intensity as a function of the concentration of the dislocations.

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers. 2; Numerical Results

NASA Technical Reports Server (NTRS)

Li, Jianzhong; Ning, C. Z.; Biegel, Bryan A. (Technical Monitor)

2001-01-01

We present numerical results of the diffusion coefficients (DCs) in the coupled diffusion model derived in the preceding paper for a semiconductor quantum well. These include self and mutual DCs in the general two-component case, as well as density- and temperature-related DCs under the single-component approximation. The results are analyzed from the viewpoint of free Fermi gas theory with many-body effects incorporated. We discuss in detail the dependence of these DCs on densities and temperatures in order to identify different roles played by the free carrier contributions including carrier statistics and carrier-LO phonon scattering, and many-body corrections including bandgap renormalization and electron-hole (e-h) scattering. In the general two-component case, it is found that the self- and mutual- diffusion coefficients are determined mainly by the free carrier contributions, but with significant many-body corrections near the critical density. Carrier-LO phonon scattering is dominant at low density, but e-h scattering becomes important in determining their density dependence above the critical electron density. In the single-component case, it is found that many-body effects suppress the density coefficients but enhance the temperature coefficients. The modification is of the order of 10% and reaches a maximum of over 20% for the density coefficients. Overall, temperature elevation enhances the diffusive capability or DCs of carriers linearly, and such an enhancement grows with density. Finally, the complete dataset of various DCs as functions of carrier densities and temperatures provides necessary ingredients for future applications of the model to various spatially inhomogeneous optoelectronic devices.

Resistivity of a simple metal from room temperature to 10 to the 6th K

NASA Astrophysics Data System (ADS)

Milchberg, H. M.; Freeman, R. R.; Davey, S. C.; More, R. M.

1988-11-01

The resistivity of nearly solid-density Al was measured as a function of temperature over 4 orders of magnitude above ambient by observing the self-reflection of an intense, less than 0.5 psec, 308-nm light pulse incident on a planar Al target. As an increasing function of electron temperature, the resistivity is observed initially to increase, reach a maximum which is relatively constant over an extended temperature range, and then decrease at the highest temperatures. The broad maximum is interpreted as resistivity saturation, a condition in which the mean free path of the conduction electrons reaches a minimum value as a function of temperature, regardless of the extent of any further disorder in the material.

Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory

NASA Astrophysics Data System (ADS)

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-01

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level Sc 2, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature Tc. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to Tc. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.

V/sub 3/Ga wire fabricated by the modified jelly roll technique

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

Gubser, D.U.; Francavilla, T.L.; Pande, C.S.

V/sub 3/Ga wire has been fabricated by the modified jelly roll technique for the first time. Critical current densities in magnetic fields to 22 T, critical magnetic fields, and superconducting transition temperatures are reported for this wire as a function of reaction temperature for forming the interfacial V/sub 3/Ga layer. Superconducting properties of the reacted wire are optimized for reaction temperatures between 550--580 /sup 0/C. With a reaction temperature of 580 /sup 0/C, the overall (noncopper) current density of the wire is over 10/sup 4/ amp/cm/sup 2/ at 19 T.

General kinetic solution for the Biermann battery with an associated pressure anisotropy generation

NASA Astrophysics Data System (ADS)

Schoeffler, K. M.; Silva, L. O.

2018-01-01

Fully kinetic analytic calculations of an initially Maxwellian distribution with arbitrary density and temperature gradients exhibit the development of temperature anisotropies and magnetic field growth associated with the Biermann battery. The calculation, performed by taking a small order expansion of the ratio of the Debye length to the gradient scale, predicts anisotropies and magnetic fields as a function of space given an arbitrary temperature and density profile. These predictions are shown to qualitatively match the values measured from particle-in-cell simulations, where the development of the Weibel instability occurs at the same location and with a wavenumber aligned with the predicted temperature anisotropy.

Investigation of atomic oxygen-surface interactions related to measurements with dual air density explorer satellites

NASA Technical Reports Server (NTRS)

Wood, B. J.; Ablow, C. M.; Wise, H.

1973-01-01

For a number of candidate materials of construction for the dual air density explorer satellites the rate of oxygen atom loss by adsorption, surface reaction, and recombination was determined as a function of surface and temperature. Plain aluminum and anodized aluminum surfaces exhibit a collisional atom loss probability alpha .01 in the temperature range 140 - 360 K, and an initial sticking probability. For SiO coated aluminum in the same temperature range, alpha .001 and So .001. Atom-loss on gold is relatively rapid alpha .01. The So for gold varies between 0.25 and unity in the temperature range 360 - 140 K.

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

NASA Astrophysics Data System (ADS)

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

2018-01-01

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

Electron density and electron temperature measurement in a bi-Maxwellian electron distribution using a derivative method of Langmuir probes

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

Choi, Ikjin; Chung, ChinWook; Youn Moon, Se

2013-08-15

In plasma diagnostics with a single Langmuir probe, the electron temperature T{sub e} is usually obtained from the slope of the logarithm of the electron current or from the electron energy probability functions of current (I)-voltage (V) curve. Recently, Chen [F. F. Chen, Phys. Plasmas 8, 3029 (2001)] suggested a derivative analysis method to obtain T{sub e} by the ratio between the probe current and the derivative of the probe current at a plasma potential where the ion current becomes zero. Based on this method, electron temperatures and electron densities were measured and compared with those from the electron energymore » distribution function (EEDF) measurement in Maxwellian and bi-Maxwellian electron distribution conditions. In a bi-Maxwellian electron distribution, we found the electron temperature T{sub e} obtained from the method is always lower than the effective temperatures T{sub eff} derived from EEDFs. The theoretical analysis for this is presented.« less

Spacecraft Charging in Low Temperature Environments

NASA Technical Reports Server (NTRS)

Parker, Linda N.

2007-01-01

Spacecraft charging in plasma and radiation environments is a temperature dependent phenomenon due to the reduction of electrical conductivity in dielectric materials at low temperatures. Charging time constants are proportional to l/conductivity may become very large (on the order of days to years) at low temperatures and accumulation of charge densities in insulators in charging environments traditionally considered benign at ambient temperatures may be sufficient to produce charge densities and electric fields of concern in insulators at low temperatures. Low temperature charging is of interest because a number of spacecraft-primarily infrared astronomy and microwave cosmology observatories-are currently being design, built, and or operated at very cold temperatures on the order of 40K to 100K. This paper reviews the temperature dependence of spacecraft charging processes and material parameters important to charging as a function of temperature with an emphasis on low temperatures regimes.

Electronic polarizability of light crude oil from optical and dielectric studies

NASA Astrophysics Data System (ADS)

George, A. K.; Singh, R. N.

2017-07-01

In the present paper we report the temperature dependence of density, refractive indices and dielectric constant of three samples of crude oils. The API gravity number estimated from the temperature dependent density studies revealed that the three samples fall in the category of light oil. The measured data of refractive index and the density are used to evaluate the polarizability of these fluids. Molar refractive index and the molar volume are evaluated through Lorentz-Lorenz equation. The function of the refractive index, FRI , divided by the mass density ρ, is a constant approximately equal to one-third and is invariant with temperature for all the samples. The measured values of the dielectric constant decrease linearly with increasing temperature for all the samples. The dielectric constant estimated from the refractive index measurements using Lorentz-Lorentz equation agrees well with the measured values. The results are promising since all the three measured properties complement each other and offer a simple and reliable method for estimating crude oil properties, in the absence of sufficient data.

Performances of 250 Amp-hr lithium/thionyl chloride cells

NASA Technical Reports Server (NTRS)

Goualard, Jacques

1991-01-01

A 250 Ah lithium thionyl chloride battery is being developed for a booster rocket engine. Extensive cell testing is running to evaluate functional and safety performances. Some results are presented. The lithium/thionyl chloride batteries were selected for their high energy density (low weight) as compared to other sources. The temperature of a lower weight item will be more sensitive to variations of internal and external heat fluxes than a heavier one. The use of high energy density L/TC batteries is subjected to stringent thermal environments to have benefit of energy density and to stay safe in any conditions. The battery thermal environment and discharge rate have to be adjusted to obtain the right temperature range at cell level, to have the maximum performances. Voltage and capacity are very sensitive to temperature. This temperature is the cell internal actual temperature during discharge. This temperature is directed by external thermal environment and by cell internal heat dissipation, i.e., cell actual voltage.

RECOZ data reduction and analysis: Programs and procedures

NASA Technical Reports Server (NTRS)

Reed, E. I.

1984-01-01

The RECOZ data reduction programs transform data from the RECOZ photometer to ozone number density and overburden as a function of altitude. Required auxiliary data are the altitude profile versus time and for appropriate corrections to the ozone cross sections and scattering effects, air pressure and temperature profiles. Air temperature and density profiles may also be used to transform the ozone density versus geometric altitude to other units, such as to ozone partial pressure or mixing ratio versus pressure altitude. There are seven programs used to accomplish this: RADAR, LISTRAD, RAW OZONE, EDIT OZONE, MERGE, SMOOTH, and PROFILE.

Unified first principles description from warm dense matter to ideal ionized gas plasma: electron-ion collisions induced friction.

PubMed

Dai, Jiayu; Hou, Yong; Yuan, Jianmin

2010-06-18

Electron-ion interactions are central to numerous phenomena in the warm dense matter (WDM) regime and at higher temperature. The electron-ion collisions induced friction at high temperature is introduced in the procedure of ab initio molecular dynamics using the Langevin equation based on density functional theory. In this framework, as a test for Fe and H up to 1000 eV, the equation of state and the transition of electronic structures of the materials with very wide density and temperature can be described, which covers a full range of WDM up to high energy density physics. A unified first principles description from condensed matter to ideal ionized gas plasma is constructed.

Theory and Simulation of Self- and Mutual-Diffusion of Carrier Density and Temperature in Semiconductor Lasers

NASA Technical Reports Server (NTRS)

Li, Jian-Zhong; Cheung, Samson H.; Ning, C. Z.

2001-01-01

Carrier diffusion and thermal conduction play a fundamental role in the operation of high-power, broad-area semiconductor lasers. Restricted geometry, high pumping level and dynamic instability lead to inhomogeneous spatial distribution of plasma density, temperature, as well as light field, due to strong light-matter interaction. Thus, modeling and simulation of such optoelectronic devices rely on detailed descriptions of carrier dynamics and energy transport in the system. A self-consistent description of lasing and heating in large-aperture, inhomogeneous edge- or surface-emitting lasers (VCSELs) require coupled diffusion equations for carrier density and temperature. In this paper, we derive such equations from the Boltzmann transport equation for the carrier distributions. The derived self- and mutual-diffusion coefficients are in general nonlinear functions of carrier density and temperature including many-body interactions. We study the effects of many-body interactions on these coefficients, as well as the nonlinearity of these coefficients for large-area VCSELs. The effects of mutual diffusions on carrier and temperature distributions in gain-guided VCSELs will be also presented.

Flexible Asymmetric Supercapacitor Based on Functionalized Reduced Graphene Oxide Aerogels with Wide Working Potential Window.

PubMed

Bora, Anindita; Mohan, Kiranjyoti; Doley, Simanta; Dolui, Swapan Kumar

2018-03-07

Flexible energy storage devices are in great demand since the advent of flexible electronics. Until now, flexible supercapacitors based on graphene analogues usually have had low operating potential windows. To this end, two dissimilar electrode materials with complementary potential ranges are employed to obtain an optimum cell voltage of 1.8 V. A low-temperature organic sol-gel method is used to prepare two different types of functionalized reduced graphene oxide aerogels (rGOA) where Ag nanorod functionalized rGOA acts as a negative electrode while polyaniline nanotube functionalized rGOA acts as a positive electrode. Both materials comprehensively exploit their unique properties to produce a device that has high energy and power densities. An assembled all-solid-state asymmetric supercapacitor gives a high energy density of 52.85 W h kg -1 and power density of 31.5 kW kg -1 with excellent cycling and temperature stability. The device also performs extraordinarily well under different bending conditions, suggesting its potential to meet the requirements for flexible electronics.

Global and critical test of the perturbation density-functional theory based on extensive simulation of Lennard-Jones fluid near an interface and in confined systems.

PubMed

Zhou, Shiqi; Jamnik, Andrej

2005-09-22

The structure of a Lennard-Jones (LJ) fluid subjected to diverse external fields maintaining the equilibrium with the bulk LJ fluid is studied on the basis of the third-order+second-order perturbation density-functional approximation (DFA). The chosen density and potential parameters for the bulk fluid correspond to the conditions situated at "dangerous" regions of the phase diagram, i.e., near the critical temperature or close to the gas-liquid coexistence curve. The accuracy of DFA predictions is tested against the results of a grand canonical ensemble Monte Carlo simulation. It is found that the DFA theory presented in this work performs successfully for the nonuniform LJ fluid only on the condition of high accuracy of the required bulk second-order direct correlation function. The present report further indicates that the proposed perturbation DFA is efficient and suitable for both supercritical and subcritical temperatures.

Tunable non-interacting free-energy functionals: development and applications to low-density aluminum

NASA Astrophysics Data System (ADS)

Trickey, Samuel; Karasiev, Valentin

We introduce the concept of tunable orbital-free non-interacting free-energy density functionals and present a generalized gradient approximation (GGA) with a subset of parameters defined from constraints and a few free parameters. Those free parameters are tuned to reproduce reference Kohn-Sham (KS) static-lattice pressures for Al at T=8 kK for bulk densities between 0.6 and 2 g/cm3. The tuned functional then is used in OF molecular dynamics (MD) simulations for Al with densities between 0.1 and 2 g/cm3 and T between 6 and 50 kK to calculate the equation of state and generate configurations for electrical conductivity calculations. The tunable functional produces accurate results. Computationally it is very effective especially at elevated temperature. Kohn-Shiam calculations for such low densities are affordable only up to T=10 kK, while other OF approximations, including two-point functionals, fail badly in that regime. Work supported by US DoE Grant DE-SC0002139.

Dynamics of a spin-boson model with structured spectral density

NASA Astrophysics Data System (ADS)

Kurt, Arzu; Eryigit, Resul

2018-05-01

We report the results of a study of the dynamics of a two-state system coupled to an environment with peaked spectral density. An exact analytical expression for the bath correlation function is obtained. Validity range of various approximations to the correlation function for calculating the population difference of the system is discussed as function of tunneling splitting, oscillator frequency, coupling constant, damping rate and the temperature of the bath. An exact expression for the population difference, for a limited range of parameters, is derived.

Phase transition in conjugated oligomers suspended in chloroform

NASA Astrophysics Data System (ADS)

Dwivedi, Shikha; Kumar, Anupam; Yadav, S. N. S.; Mishra, Pankaj

2015-08-01

Density functional theory (DFT) has been used to investigate the isotropic-nematic (I-N) phase transition in a system of high aspect ratio conjugated oligomers suspended in chloroform. The interaction between the oligomers is modeled using Gay-Berne potential in which effect of solvent is implicit. Percus-Yevick integral equation theory has been used to evaluate the pair correlation functions of the fluid phase at several temperatures and densities. These pair correlation function has been used in the DFT to evaluate the I-N freezing parameters. Highly oriented nematic is found to stabilize at low density. The results obtained are in qualitative agreement with the simulation and are verifiable.

Melting slope of MgO from molecular dynamics and density functional theory

NASA Astrophysics Data System (ADS)

Tangney, Paul; Scandolo, Sandro

2009-09-01

We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure—a quantity for which a serious disagreement between theory and experiment has existed for almost 15 years. We find reasonable agreement with previous DFT results and with a very recent experimental determination of the slope. We pay particular attention to areas of possible weakness in theoretical calculations and conclude that the long-standing discrepancy with experiment could only be explained by a dramatic failure of existing density functionals or by flaws in the original experiment.

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

Treesearch

ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

2014-01-01

Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

Correlations of catalytic combustor performance parameters

NASA Technical Reports Server (NTRS)

Bulzan, D. L.

1978-01-01

Correlations for combustion efficiency percentage drop and the minimum required adiabatic reaction temperature necessary to meet emissions goals of 13.6 g CO/kg fuel and 1.64 g HC/kg fuel are presented. Combustion efficiency was found to be a function of the cell density, cell circumference, reactor length, reference velocity, and adiabatic reaction temperature. The percentage pressure drop at an adiabatic reaction temperature of 1450 K was found to be proportional to the reference velocity to the 1.5 power and to the reactor length. It is inversely proportional to the pressure, cell hydraulic diameter, and fractional open area. The minimum required adiabatic reaction temperature was found to increase with reference velocity and decrease with cell circumference, cell density and reactor length. A catalyst factor was introduced into the correlations to account for differences between catalysts. Combustion efficiency, the percentage pressure drop, and the minimum required adiabatic reaction temperature were found to be a function of the catalyst factor. The data was from a 12 cm-diameter test rig with noble metal reactors using propane fuel at an inlet temperature of 800 K.

Computer program to simulate Raman scattering

NASA Technical Reports Server (NTRS)

Zilles, B.; Carter, R.

1977-01-01

A computer program is described for simulating the vibration-rotation and pure rotational spectrum of a combustion system consisting of various diatomic molecules and CO2 as a function of temperature and number density. Two kinds of spectra are generated: a pure rotational spectrum for any mixture of diatomic and linear triatomic molecules, and a vibrational spectrum for diatomic molecules. The program is designed to accept independent rotational and vibrational temperatures for each molecule, as well as number densities.

Suppressive Shields Structural Design and Analysis Handbook

DTIC Science & Technology

1977-11-18

of this disturbance to steepen as it passes through the air until it exhibits nearly discontinuous increases in pressure, density, and temperature ...sure. density, and temperature of the reflected wave are all in- creased above the values in the incident wave. The ove-nressure at the wall surface...limiting thickness of concrete at which per- foration will occur can be obtained from Fig. 3-18 and is a function of the coefficient C1, the fragment weight

A study of isotropic-nematic transition of quadrupolar Gay-Berne fluid using density-functional theory approach

NASA Astrophysics Data System (ADS)

Singh, Ram Chandra; Ram, Jokhan

2011-11-01

The effects of quadrupole moments on the isotropic-nematic (IN) phase transitions are studied using the density-functional theory (DFT) for a Gay-Berne (GB) fluid for a range of length-to-breadth parameters ? in the reduced temperature range ? . The pair-correlation functions of the isotropic phase, which enter into the DFT as input parameters are found by solving the Percus-Yevick integral equation theory. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 are considered. The numerical accuracy of the results depends on the number of spherical harmonic coefficients considered for each orientation-dependent function. As the length-to-breadth ratio of quadrupolar GB molecules is increased, the IN transition is seen to move to lower density (and pressure) at a given temperature. It has been observed that the DFT is good to study the IN transitions in such fluids. The theoretical results have also been compared with the computer simulation results wherever they are available.

Saturated liquid density of 1,1-difluoroethane(R 152a) and thermodynamic properties along the vapor-liquid coexistence curve

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

Sato, H.; Okada, M.; Uematsu, M.

1987-01-01

Saturated liquid densities of 1,1-difluoroethane (CH/sub 3/CHF/sub 2/) are measured at temperatures from 223 K to 363 K with the estimated uncertainty of +-0.2% by a magnetic densimetry. The experimental results are compared with the available experimental data and some correlations and equations of state. A simple correlation for the saturated liquid density is developed as a function of temperature. This correlation covers the temperature range up to the critical point which reproduces the present experimental results with the percent means deviation of 0.11%. Adding the available experimental data with respect to the vapor pressure, critical parameters, saturated vapor density,more » and the second virial coefficient to the present saturated liquid density data, the parameters of the Redlich-Kwong-Soave equation of state are determined and the thermodynamic properties along the vapor-liquid coexistence curve are derived.« less

Spectroscopic imaging of metal halide high-intensity discharge lamps

NASA Astrophysics Data System (ADS)

Bonvallet, Geoffrey A.

The body of this work consists of three main research projects. An optical- and near-ultraviolet-wavelength absorption study sought to determine absolute densities of ground and excited level Sc atoms, ground level Sc + ions, and ground level Na atoms in a commercial 250 W metal halide high intensity discharge lamp during operation. These measurements also allowed the determination of the arc temperature and absolute electron density as functions of radius. Through infrared emission spectroscopy, relative densities of sodium and scandium were determined as functions of radius. Using the absolute densities gained from the optical experiment, these relative densities were calibrated. In addition, direct observation of the infrared emission allowed us to characterize the infrared power losses of the lamp. When considered as a fraction of the overall power consumption, the near-infrared spectral power losses were not substantial enough to warrant thorough investigation of their reduction in these lamps. The third project was an attempt to develop a portable x-ray diagnostic experiment. Two-dimensional spatial maps of the lamps were analyzed to determine absolute elemental mercury densities and the arc temperature as a function of radius. Two methods were used to improve the calibration of the density measurements and to correct for the spread in x-ray energy: known solutions of mercury in nitric acid, and an arc lamp which was uniformly heated to evaporate the mercury content. Although many complexities arose in this experiment, its goal was successfully completed.

Real time evolution at finite temperatures with operator space matrix product states

NASA Astrophysics Data System (ADS)

Pižorn, Iztok; Eisler, Viktor; Andergassen, Sabine; Troyer, Matthias

2014-07-01

We propose a method to simulate the real time evolution of one-dimensional quantum many-body systems at finite temperature by expressing both the density matrices and the observables as matrix product states. This allows the calculation of expectation values and correlation functions as scalar products in operator space. The simulations of density matrices in inverse temperature and the local operators in the Heisenberg picture are independent and result in a grid of expectation values for all intermediate temperatures and times. Simulations can be performed using real arithmetics with only polynomial growth of computational resources in inverse temperature and time for integrable systems. The method is illustrated for the XXZ model and the single impurity Anderson model.

Addition of simultaneous heat and solute transport and variable fluid viscosity to SEAWAT

USGS Publications Warehouse

Thorne, D.; Langevin, C.D.; Sukop, M.C.

2006-01-01

SEAWAT is a finite-difference computer code designed to simulate coupled variable-density ground water flow and solute transport. This paper describes a new version of SEAWAT that adds the ability to simultaneously model energy and solute transport. This is necessary for simulating the transport of heat and salinity in coastal aquifers for example. This work extends the equation of state for fluid density to vary as a function of temperature and/or solute concentration. The program has also been modified to represent the effects of variable fluid viscosity as a function of temperature and/or concentration. The viscosity mechanism is verified against an analytical solution, and a test of temperature-dependent viscosity is provided. Finally, the classic Henry-Hilleke problem is solved with the new code. ?? 2006 Elsevier Ltd. All rights reserved.

Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Hou, Yong; Fu, Yongsheng; Bredow, Richard; Kang, Dongdong; Redmer, Ronald; Yuan, Jianmin

2017-03-01

The average-atom model combined with the hyper-netted chain approximation is an efficient tool for electronic and ionic structure calculations for warm dense matter. Here we generalize this method in order to describe non-equilibrium states with different electron and ion temperature as produced in laser-matter interactions on ultra-short time scales. In particular, the electron-ion and ion-ion correlation effects are considered when calculating the electron structure. We derive an effective ion-ion pair-potential using the electron densities in the framework of temperature-depended density functional theory. Using this ion-ion potential we perform molecular dynamics simulations in order to determine the ionic transport properties such as the ionic diffusion coefficient and the shear viscosity through the ionic velocity autocorrelation functions.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

True density and apparent density during the drying process for vegetables and fruits: a review.

PubMed

Rodríguez-Ramírez, J; Méndez-Lagunas, L; López-Ortiz, A; Torres, S Sandoval

2012-12-01

This review presents the concepts involved in determining the density of foodstuffs, and summarizes the volumetric determination techniques used to calculate true density and apparent density in foodstuffs exposed to the drying process. The behavior of density with respect to moisture content (X) and drying temperature (T) is presented and explained with a basis in changes in structure, conformation, chemical composition, and second-order phase changes that occur in the processes of mass and heat transport, as reported to date in the literature. A review of the empirical and theoretical equations that represent density is presented, and their application in foodstuffs is discussed. This review also addresses cases with nonideal density behavior, including variations in ρ(s) and ρ(w) as a function of the inside temperature of the material, depending on drying conditions (X, T). A compilation of studies regarding the density of dehydrated foodstuffs is also presented. © 2012 Institute of Food Technologists®

Surface reconstruction of InAs (001) depending on the pressure and temperature examined by density functional thermodynamics.

PubMed

Yeu, In Won; Park, Jaehong; Han, Gyuseung; Hwang, Cheol Seong; Choi, Jung-Hae

2017-09-06

A detailed understanding of the atomic configuration of the compound semiconductor surface, especially after reconstruction, is very important for the device fabrication and performance. While there have been numerous experimental studies using the scanning probe techniques, further theoretical studies on surface reconstruction are necessary to promote the clear understanding of the origins and development of such subtle surface structures. In this work, therefore, a pressure-temperature surface reconstruction diagram was constructed for the model case of the InAs (001) surface considering both the vibrational entropy and configurational entropy based on the density functional theory. Notably, the equilibrium fraction of various reconstructions was determined as a function of the pressure and temperature, not as a function of the chemical potential, which largely facilitated the direct comparison with the experiments. By taking into account the entropy effects, the coexistence of the multiple reconstructions and the fractional change of each reconstruction by the thermodynamic condition were predicted and were in agreement with the previous experimental observations. This work provides the community with a useful framework for such type of theoretical studies.

Bonding and structure in dense multi-component molecular mixtures

DOE PAGES

Meyer, Edmund R.; Ticknor, Christopher; Bethkenhagen, Mandy; ...

2015-10-30

We have performed finite-temperature density functional theory molecular dynamics simulations on dense methane, ammonia, and water mixtures (CH 4:NH 3:H 2O) for various compositions and temperatures (2000 K ≤ T ≤ 10000 K) that span a set of possible conditions in the interiors of ice-giant exoplanets. The equation-of-state, pair distribution functions, and bond autocorrelation functions (BACF) were used to probe the structure and dynamics of these complex fluids. In particular, an improvement to the choice of the cutoff in the BACF was developed that allowed analysis refinements for density and temperature effects. We note the relative changes in the naturemore » of these systems engendered by variations in the concentration ratios. As a result, a basic tenet emerges from all these comparisons that varying the relative amounts of the three heavy components (C,N,O) can effect considerable changes in the nature of the fluid and may in turn have ramifications for the structure and composition of various planetary layers.« less

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Flow properties of the solar wind obtained from white light data and a two-fluid model

NASA Technical Reports Server (NTRS)

Habbal, Shadia Rifai; Esser, Ruth; Guhathakurta, Madhulika; Fisher, Richard

1994-01-01

The flow properties of the solar wind from 1 R(sub s) to 1 AU were obtained using a two fluid model constrained by density and scale height temperatures derived from white light observations, as well as knowledge of the electron temperature in coronal holes. The observations were obtained with the white light coronographs on SPARTAN 201-1 and at Mauna Loa (Hawaii), in a north polar coronal hole from 1.16 to 5.5 R(sub s) on 11 Apr. 1993. By specifying the density, temperature, Alfven wave velocity amplitude and heating function at the coronal base, it was found that the model parameters fit well the constraints of the empirical density profiles and temperatures. The optimal range of the input parameters was found to yield a higher proton temperature than electron temperature in the inner corona. The results indicate that no preferential heating of the protons at larger distances is needed to produce higher proton than electron temperatures at 1 AU, as observed in the high speed solar wind.

Measurements of observables during detonator function

NASA Astrophysics Data System (ADS)

Smilowitz, Laura; Henson, Bryan; Remelius, Dennis

Thermal explosion and detonation are two phenomena which can both occur as the response of explosives to thermal or mechanical insults. Thermal explosion is typically considered in the safety envelope and detonation is considered in the performance regime of explosive behavior. However, the two regimes are tied together by a phenomenon called deflagration to detonation transition (DDT). In this talk, I will discuss experiments on commercial detonators aimed at understanding the mechanism for energy release during detonator function. Diagnostic development towards measuring temperature, pressure, and density during the extreme conditions and time scales of detonation will be discussed. Our current ability to perform table-top dynamic radiography on functioning detonators will be described. Dynamic measurements of temperature, pressure, and density will be shown and discussion of the function of a detonator will be given in terms of our current understanding of deflagration, detonation, and the transition between the two.

An upper limit on interstellar C IV in the spectrum of gamma-2 Velorum

NASA Technical Reports Server (NTRS)

Lengyel-Frey, D.; Stecher, T. P.; West, D. K.

1975-01-01

An upper limit on the column density of C IV along the line of sight to gamma-2 Vel is derived from upper limits placed on the equivalent widths of the interstellar C IV doublet with rest wavelengths at 1548.20 A and 1550.77 A. A lower limit of 250,000 K is calculated for the electron temperature of O VI emitting regions by combining the C IV results with a measurement of the column density of interstellar O VI for the same star and using calculations for the relative ionization of some abundant elements as a function of electron temperature in a low-density plasma. Since gamma-2 Vel is in the central part of the Gum Nebula, the high temperature suggested by these results is shown to support the idea that a high-temperature phase of the interstellar medium, possibly maintained by supernova explosions, may exist.-

Air density dependence of the response of the PTW SourceCheck 4pi ionization chamber for 125I brachytherapy seeds.

PubMed

Torres Del Río, J; Tornero-López, A M; Guirado, D; Pérez-Calatayud, J; Lallena, A M

2017-06-01

To analyze the air density dependence of the response of the new SourceCheck 4pi ionization chamber, manufactured by PTW. The air density dependence of three different SourceCheck 4pi chambers was studied by measuring 125 I sources. Measurements were taken by varying the pressure from 746.6 to 986.6hPa in a pressure chamber. Three different HDR 1000 Plus ionization chambers were also analyzed under similar conditions. A linear and a potential-like function of the air density were fitted to experimental data and their achievement in describing them was analyzed. SourceCheck 4pi chamber response showed a residual dependence on the air density once the standard pressure and temperature factor was applied. The chamber response was overestimated when the air density was below that under normal atmospheric conditions. A similar dependence was found for the HDR 1000 Plus chambers analyzed. A linear function of the air density permitted a very good description of this residual dependence, better than with a potential function. No significant variability between the different specimens of the same chamber model studied was found. The effect of overestimation observed in the chamber responses once they are corrected for the standard pressure and temperature may represent a non-negligible ∼4% overestimation in high altitude cities as ours (700m AMSL). This overestimation behaves linearly with the air density in all cases analyzed. Copyright © 2017 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Critical current and electric transport properties of superconducting epitaxial Nb(Ti)N submicron structures

NASA Astrophysics Data System (ADS)

Klimov, A.; Słysz, W.; Guziewicz, M.; Kolkovsky, V.; Wegrzecki, M.; Bar, J.; Marchewka, M.; Seredyński, B.

2016-12-01

Critical current and current-voltage characteristics of epitaxial Nb(Ti)N submicron ultrathin structures were measured as function of temperature. For 700-nm-wide bridge we found current-driven vortex de-pinning at low temperatures and thermally activated flux flow closer to the transition temperature, as the limiting factors for the critical current density. For 100-nm-wide meander we observed combination of phase-slip activation and vortex-anti-vortex pair (VAP) thermal excitation. Our Nb(Ti)N meander structure demonstrates high de-pairing critical current densities 107 A/cm2 at low temperatures, but the critical currents are much smaller due to presence of the local constrictions.

IGM CONSTRAINTS FROM THE SDSS-III/BOSS DR9 Lyα FOREST TRANSMISSION PROBABILITY DISTRIBUTION FUNCTION

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

Lee, Khee-Gan; Hennawi, Joseph F.; Spergel, David N.

2015-02-01

The Lyα forest transmission probability distribution function (PDF) is an established probe of the intergalactic medium (IGM) astrophysics, especially the temperature-density relationship of the IGM. We measure the transmission PDF from 3393 Baryon Oscillations Spectroscopic Survey (BOSS) quasars from Sloan Digital Sky Survey Data Release 9, and compare with mock spectra that include careful modeling of the noise, continuum, and astrophysical uncertainties. The BOSS transmission PDFs, measured at (z) = [2.3, 2.6, 3.0], are compared with PDFs created from mock spectra drawn from a suite of hydrodynamical simulations that sample the IGM temperature-density relationship, γ, and temperature at mean density,more » T {sub 0}, where T(Δ) = T {sub 0}Δ{sup γ} {sup –} {sup 1}. We find that a significant population of partial Lyman-limit systems (LLSs) with a column-density distribution slope of β{sub pLLS} ∼ – 2 are required to explain the data at the low-transmission end of transmission PDF, while uncertainties in the mean Lyα forest transmission affect the high-transmission end. After modeling the LLSs and marginalizing over mean transmission uncertainties, we find that γ = 1.6 best describes the data over our entire redshift range, although constraints on T {sub 0} are affected by systematic uncertainties. Within our model framework, isothermal or inverted temperature-density relationships (γ ≤ 1) are disfavored at a significance of over 4σ, although this could be somewhat weakened by cosmological and astrophysical uncertainties that we did not model.« less

First quantitative measurements of charged-particle stopping and its dependence on electron temperature and density in Inertial-Confinement-Fusion plasmas

NASA Astrophysics Data System (ADS)

Frenje, J.; Li, C. K.; Séguin, F.; Zylstra, A.; Rinderknecht, H.; Petrasso, R.; Delettrez, J.; Glebov, V.; Sangster, T.

2013-10-01

We report on the first quantitative measurements of charged-particle stopping in Inertial-Confinement-Fusion (ICF) plasmas at various conditions. In these experiments, four charged fusion products from the DD and D3He reactions in D3He gas-filled filled implosions were used to determine the stopping power of ICF plasmas at electron temperatures (Te) , ion temperatures (Ti) , and areal densities (ρR) in the range of 0.6-4.0 keV, 3-14 keV and 2-10 mg/cm2, respectively. The resulting data, in the form of measured energy downshift of the charged fusion products, clearly indicate that the stopping-power function depends strongly on Te. It was also observed that the stopping-power function change in characteristics for higher-density implosions in which ions and electrons equilibrate faster, resulting in higher Te relative to Ti and higher ρR s. These results will be modelled by Landau-Spitzer theory and contrasted to different stopping-power models. This work was partially supported by the US DOE, NLUF, LLE, and GA.

Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

DOE PAGES

Karimi, F.; Davoody, A. H.; Knezevic, I.

2016-05-12

We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum,more » we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO 2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. As a result, they improve with fewer impurities, at lower temperatures, and at higher carrier densities.« less

Hadronic density of states from string theory.

PubMed

Pando Zayas, Leopoldo A; Vaman, Diana

2003-09-12

We present an exact calculation of the finite temperature partition function for the hadronic states corresponding to a Penrose-Güven limit of the Maldacena-Nùñez embedding of the N=1 super Yang-Mills (SYM) into string theory. It is established that the theory exhibits a Hagedorn density of states. We propose a semiclassical string approximation to the finite temperature partition function for confining gauge theories admitting a supergravity dual, by performing an expansion around classical solutions characterized by temporal windings. This semiclassical approximation reveals a hadronic energy density of states of a Hagedorn type, with the coefficient determined by the gauge theory string tension as expected for confining theories. We argue that our proposal captures primarily information about states of pure N=1 SYM theory, given that this semiclassical approximation does not entail a projection onto states of large U(1) charge.

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

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Who's hot, who's not? Effects of concentrating solar power heliostats on soil temperature at Ivanpah Solar Electric Generating System, Mojave Desert, USA

NASA Astrophysics Data System (ADS)

Grodsky, S.; Hernandez, R. R.

2017-12-01

Solar energy development may function as a contemporary, anthropogenic driver of disturbance when sited in natural ecosystems. Orientation and density of solar modules, including heliostats at concentrating solar power (CSP) facilities, may affect soils via shading and altered surface-water flow. Meanwhile, soil attributes like temperature and moisture may affect nutrient cycling, plant germination and growth, and soil biota. We tested effects of CSP heliostats on soil temperature at Ivanpah Solar Electric Generating System (ISEGS) in the Mojave Desert, USA. We implemented experimental treatments based on preconstruction rare plant [e.g., Mojave milkweed (Asclepias nyctaginifolia)] protection areas (hereafter "halos"), site preparation activities, and heliostat density throughout three, replicated CSP blocks (i.e., tower and associated heliostats), including: (1) No Halos (Bladed) - high site preparation intensity, high heliostat density immediately surrounding towers; (2) No Halos (Mowed) - moderate site preparation intensity, moderate to low heliostat density as distance increases from towers; and (3) Halos - no site preparation, no heliostats. We also established control sites within 1,600 km of ISEGS in undisturbed desert. We observed significant differences in soil temperature across treatments. We recorded significantly lower soil temperatures in the No Halos (Bladed) treatments (26.7°C) and No Halos (Mowed) treatments (29.9°C) than in the Halos treatments (32.9°C) and controls (32.1°C). We also determined that soil temperatures in the Halos treatments and controls did not significantly differ. Our results indicated that shading from high-density heliostat configuration significantly reduced soil temperature relative to low-density heliostat configuration and areas without CSP. Shading from heliostats and consequential fluctuation in soil temperatures may affect local-scale distribution of flora and fauna, leading to altered "bottom-up" ecological interactions at ISEGS.

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions.

PubMed

Chen, Xin; Wu, Yinghua; Batista, Victor S

2005-02-08

A rigorous and practical methodology for evaluating thermal-equilibrium density matrices, finite-temperature time-dependent expectation values, and time-correlation functions is described. The method involves an extension of the matching-pursuit/split-operator-Fourier-transform method to the solution of the Bloch equation via imaginary-time propagation of the density matrix and the evaluation of Heisenberg time-evolution operators through real-time propagation in dynamically adaptive coherent-state representations.

Theoretical and Experimental Beam Plasma Physics (TEBPP)

NASA Technical Reports Server (NTRS)

Roberts, W. T.

1985-01-01

The theoretical and experimental beam plasma physics (TEBPP) consists of a package of five instruments to measure electric and magnetic fields, plasma density and temperature, neutral density, photometric emissions, and energetic particle spectra during firings of the particle injector (SEPAC) electron beam. The package is deployed on a maneuverable boom (or RMS) and is used to measure beam characteristics and induced perturbations in the near field ( 10 m) and mid field (10 m to 100 m) along the electron beam. The TEBPP package will be designed to investigate induced oscillations and induced electromagnetic mode waves, neutral and ion density and temperature effects, and beam characteristics as a function of axial distance.

Theoretical and Experimental Beam Plasma Physics (TEBPP)

NASA Technical Reports Server (NTRS)

Roberts, B.

1986-01-01

The theoretical and experimental beam plasma physics (TEBPP) consists of a package of five instruments to measure electric and magnetic fields, plasma density and temperature, neutral density, photometric emissions, and energetic particle spectra during firings of the particle injector (SEPAC) electron beam. The package is developed on a maneuverable boom (or RMS) and is used to measure beam characteristics and induced perturbations field ( 10 m) and mid field ( 10 m to 100 m) along the electron beam. The TEBPP package will be designed to investigate induced oscillations and induced electromagnetic mode waves, neutral and ion density and temperature effects, and beam characteristics as a function of axial distance.

Fracture analysis of a transversely isotropic high temperature superconductor strip based on real fundamental solutions

NASA Astrophysics Data System (ADS)

Gao, Zhiwen; Zhou, Youhe

2015-04-01

Real fundamental solution for fracture problem of transversely isotropic high temperature superconductor (HTS) strip is obtained. The superconductor E-J constitutive law is characterized by the Bean model where the critical current density is independent of the flux density. Fracture analysis is performed by the methods of singular integral equations which are solved numerically by Gauss-Lobatto-Chybeshev (GSL) collocation method. To guarantee a satisfactory accuracy, the convergence behavior of the kernel function is investigated. Numerical results of fracture parameters are obtained and the effects of the geometric characteristics, applied magnetic field and critical current density on the stress intensity factors (SIF) are discussed.

The study of PDF turbulence models in combustion

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.

1991-01-01

The accurate prediction of turbulent combustion is still beyond reach for today's computation techniques. It is the consensus of the combustion profession that the predictions of chemically reacting flow were poor if conventional turbulence models were used. The main difficulty lies in the fact that the reaction rate is highly nonlinear, and the use of averaged temperature, pressure, and density produces excessively large errors. The probability density function (PDF) method is the only alternative at the present time that uses local instant values of the temperature, density, etc. in predicting chemical reaction rate, and thus it is the only viable approach for turbulent combustion calculations.

Effect of temperature, wetness duration, and planting density on olive anthracnose caused by Colletotrichum spp.

PubMed

Moral, Juan; Jurado-Bello, José; Sánchez, M Isabel; de Oliveira, Rodrígues; Trapero, Antonio

2012-10-01

The influence of temperature, wetness duration, and planting density on infection of olive fruit by Colletotrichum acutatum and C. simmondsii was examined in laboratory and field experiments. Detached olive fruit of 'Arbequina', 'Hojiblanca', and 'Picual' were inoculated with conidia of several isolates of the pathogen and kept at constant temperatures of 5 to 35°C in humid chambers. Similarly, potted plants and stem cuttings with fruit were inoculated and subjected to wetness periods of 0 to 48 h. Infection occurred at 10 to 25°C, and disease severity was greater and the mean latent period was shorter at 17 to 20°C. Overall, C. acutatum was more virulent than C. simmondsii at temperatures <25°C. When temperature was not a limiting factor, disease severity increased with the wetness period from 0 to 48 h. Disease severity was modeled as a function of temperature and wetness duration; two critical fruit incidence thresholds were defined as 5 and 20%, with wetness durations of 1.0 and 12.2 h at the optimum temperature. In the field, anthracnose epidemics progressed faster in a super-high-density planting (1,904 olive trees/ha) than in the high-density plantings (204 to 816 olive trees/ha) and caused severe epidemics in the super-high-density planting even with the moderately resistant Arbequina. Data in this study will be useful for the development of a forecasting system for olive anthracnose epidemics.

The low density type III ELMy H-mode regime on JET-ILW: a low density H-mode compatible with a tungsten divertor?

NASA Astrophysics Data System (ADS)

Delabie, E.; Hillesheim, J. C.; Mailloux, J.; Maggi, C. F.; Rimini, F.; Solano, E. R.; JET contributors Team

2016-10-01

The threshold power to access H-mode on JET-ILW has a minimum as function of density. Power ramps in the low and high density branch show qualitatively very different behavior above threshold. In the high density branch, edge density and temperature abruptly increase after the L-H transition, and the plasma evolves into a type I ELMy H-mode. Transitions in the low density branch are gradual and lead to the formation of a temperature pedestal, without increase in edge density. These characteristics are reminiscent of the I-mode regime, but with high frequency ELM activity. The small ELMs allow stable H-mode operation with tolerable tungsten contamination, as long as both density and power stay below the type I ELM boundary. The density range in which the low density branch can be accessed scales favourably with toroidal field but unfavourably with isotope mass. At BT=3.4T, a stable H-mode has been obtained at = 2.9 1019 m-3 with up to 15 MW of heating power at H98y 0.9. Better knowledge of the operational boundaries of this high frequency ELM regime could provide insight in how to sustain it at higher heating power for high temperature scenarios. Work supported, in part, by the US DOE under Contract No. DE-AC05-00OR22725.

Role of the Pair Correlation Function in the Dynamical Transition Predicted by Mode Coupling Theory.

PubMed

Nandi, Manoj Kumar; Banerjee, Atreyee; Dasgupta, Chandan; Bhattacharyya, Sarika Maitra

2017-12-29

In a recent study, we have found that for a large number of systems the configurational entropy at the pair level S_{c2}, which is primarily determined by the pair correlation function, vanishes at the dynamical transition temperature T_{c}. Thus, it appears that the information of the transition temperature is embedded in the structure of the liquid. In order to investigate this, we describe the dynamics of the system at the mean field level and, using the concepts of the dynamical density functional theory, show that the dynamical transition temperature depends only on the pair correlation function. Thus, this theory is similar in spirit to the microscopic mode coupling theory (MCT). However, unlike microscopic MCT, which predicts a very high transition temperature, the present theory predicts a transition temperature that is similar to T_{c}. This implies that the information of the dynamical transition temperature is embedded in the pair correlation function.

Topics in QCD at Nonzero Temperature and Density

NASA Astrophysics Data System (ADS)

Pangeni, Kamal

Understanding the behavior of matter at ultra-high density such as neutron stars require the knowledge of ground state properties of Quantum chromodynamics (QCD) at finite chemical potential. However, this task has turned out to be very difficult because of two main reasons: 1) QCD may still be strongly coupled at those regimes making perturbative calculations unreliable and 2) QCD at finite density suffers from the sign problem that makes the use of lattice simulation problematic and it even affects phenomenological models. In the first part of this thesis, we show that the sign problem in analytical calculations of finite density models can be solved by considering the CK-symmetric, where C is charge conjugation and K is complex conjugation, complex saddle points of the effective action. We then explore the properties and consequences of such complex saddle points at non-zero temperature and density. Due to CK symmetry, the mass matrix eigenvalues in these models are not always real but can be complex, which results in damped oscillation of the density-density correlation function, a new feature of finite density models. To address the generality of such behavior, we next consider a lattice model of QCD with static quarks at strong-coupling. Computation of the mass spectrum confirms the existence of complex eigenvalues in much of temperature-chemical potential plane. This provides an independent confirmation of our results obtained using phenomenological models of QCD. The existence of regions in parameter space where density-density correlation function exhibit damped oscillation is one of the hallmarks of typical liquid-gas system. The formalism developed to tackle the sign problem in QCD models actually gives a simple understanding for the existence of such behavior in liquid-gas system. To this end, we develop a generic field theoretic model for the treatment of liquid-gas phase transition. An effective field theory at finite density derived from a fundamental four dimensional field theory turns out to be complex but CK symmetric. The existence of CK symmetry results in complex mass eigenvalues, which in turn leads to damped oscillatory behavior of the density-density correlation function. In the last part of this thesis, we study the effect of large amplitude density oscillations on the transport properties of superfluid nuclear matter. In nuclear matter at neutron-star densities and temperature, Cooper pairing leads to the formations of a gap in the nucleon excitation spectra resulting in exponentially strong Boltzmann suppression of many transport coefficients. Previous calculations have shown evidence that density oscillations of sufficiently large amplitude can overcome this suppression for flavor-changing beta processes via the mechanism of "gap-bridging". We address the simplifications made in that initial work, and show that gap bridging can counteract Boltzmann suppression of neutrino emissivity for the realistic case of modified Urca processes in matter with 3 P2 neutron pairing.

A density-functional study of the phase diagram of cementite-type (Fe,Mn)3C at absolute zero temperature.

PubMed

Von Appen, Jörg; Eck, Bernhard; Dronskowski, Richard

2010-11-15

The phase diagram of (Fe(1-x) Mn(x))(3)C has been investigated by means of density-functional theory (DFT) calculations at absolute zero temperature. The atomic distributions of the metal atoms are not random-like as previously proposed but we find three different, ordered regions within the phase range. The key role is played by the 8d metal site which forms, as a function of the composition, differing magnetic layers, and these dominate the physical properties. We calculated the magnetic moments, the volumes, the enthalpies of mixing and formation of 13 different compositions and explain the changes of the macroscopic properties with changes in the electronic and magnetic structures by means of bonding analyses using the Crystal Orbital Hamilton Population (COHP) technique. 2010 Wiley Periodicals, Inc.

Density of Jatropha curcas Seed Oil and its Methyl Esters: Measurement and Estimations

NASA Astrophysics Data System (ADS)

Veny, Harumi; Baroutian, Saeid; Aroua, Mohamed Kheireddine; Hasan, Masitah; Raman, Abdul Aziz; Sulaiman, Nik Meriam Nik

2009-04-01

Density data as a function of temperature have been measured for Jatropha curcas seed oil, as well as biodiesel jatropha methyl esters at temperatures from above their melting points to 90 ° C. The data obtained were used to validate the method proposed by Spencer and Danner using a modified Rackett equation. The experimental and estimated density values using the modified Rackett equation gave almost identical values with average absolute percent deviations less than 0.03% for the jatropha oil and 0.04% for the jatropha methyl esters. The Janarthanan empirical equation was also employed to predict jatropha biodiesel densities. This equation performed equally well with average absolute percent deviations within 0.05%. Two simple linear equations for densities of jatropha oil and its methyl esters are also proposed in this study.

Analysis of nanopore arrangement of porous alumina layers formed by anodizing in oxalic acid at relatively high temperatures

NASA Astrophysics Data System (ADS)

Zaraska, Leszek; Stępniowski, Wojciech J.; Jaskuła, Marian; Sulka, Grzegorz D.

2014-06-01

Anodic aluminum oxide (AAO) layers were formed by a simple two-step anodization in 0.3 M oxalic acid at relatively high temperatures (20-30 °C) and various anodizing potentials (30-65 V). The effect of anodizing conditions on structural features of as-obtained oxides was carefully investigated. A linear and exponential relationships between cell diameter, pore density and anodizing potential were confirmed, respectively. On the other hand, no effect of temperature and duration of anodization on pore spacing and pore density was found. Detailed quantitative and qualitative analyses of hexagonal arrangement of nanopore arrays were performed for all studied samples. The nanopore arrangement was evaluated using various methods based on the fast Fourier transform (FFT) images, Delaunay triangulations (defect maps), pair distribution functions (PDF), and angular distribution functions (ADF). It was found that for short anodizations performed at relatively high temperatures, the optimal anodizing potential that results in formation of nanostructures with the highest degree of pore order is 45 V. No direct effect of temperature and time of anodization on the nanopore arrangement was observed.

Accessing protein conformational ensembles using room-temperature X-ray crystallography

PubMed Central

Fraser, James S.; van den Bedem, Henry; Samelson, Avi J.; Lang, P. Therese; Holton, James M.; Echols, Nathaniel; Alber, Tom

2011-01-01

Modern protein crystal structures are based nearly exclusively on X-ray data collected at cryogenic temperatures (generally 100 K). The cooling process is thought to introduce little bias in the functional interpretation of structural results, because cryogenic temperatures minimally perturb the overall protein backbone fold. In contrast, here we show that flash cooling biases previously hidden structural ensembles in protein crystals. By analyzing available data for 30 different proteins using new computational tools for electron-density sampling, model refinement, and molecular packing analysis, we found that crystal cryocooling remodels the conformational distributions of more than 35% of side chains and eliminates packing defects necessary for functional motions. In the signaling switch protein, H-Ras, an allosteric network consistent with fluctuations detected in solution by NMR was uncovered in the room-temperature, but not the cryogenic, electron-density maps. These results expose a bias in structural databases toward smaller, overpacked, and unrealistically unique models. Monitoring room-temperature conformational ensembles by X-ray crystallography can reveal motions crucial for catalysis, ligand binding, and allosteric regulation. PMID:21918110

Density and structure of jadeite melt at high pressure and high temperature

NASA Astrophysics Data System (ADS)

Sakamaki, T.; Yu, T.; Jing, Z.; Park, C.; Shen, G.; Wang, Y.

2011-12-01

Knowledge of density of magma is important for understanding magma-related processes such as volcanic activity and differentiation in the Earth's early history. Since these processes take place in Earth's interior, we need to measure the density of magma in situ at high pressures. It is also necessary to relate the density with the structure of silicate melts at high pressure and temperature and further understand the densification mechanism of magma with pressure. Here we report the density and structural data for jadeite melt up to 7 GPa,. The density measurements were carried out using a DIA-type cubic press at the 13-BM-D beamline at APS using monochromatic radiation tuned to the desired energy (~20 keV) with a Si (111) double-crystal monochromator. Intensities of the incident and transmitted X-rays were measured by two ion chambers placed before and after the press for X-ray absorption measurements. Incident and transmitted X-ray intensities were obtained by moving the incident slits perpendicular to the X-ray beam direction at 0.010 mm steps crosses the sample. Lambert-Beer law was then applied to the normalized intensities as a function of the sample position across the assembly. Density of jadeite melt was determined up to 7 GPa and 2300 K. For structural determination, high-pressure and high-temperature energy-dispersive XRD experiments were carried out by using a Paris-Edinburgh press installed at the 16-BM-B of APS. Incident X-rays were collimated by a vertical slit (0.5 mm) and a horizontal slit (0.1 mm) to irradiate the sample. Diffracted X-rays were detected by a Ge solid state detector with a 4k multi-channel analyzer, through a collimator and 5.0mm (V) by and 0.1mm (H) receiving slits. Diffraction patterns were collected until the highest intensity reached 2000 counts, at 12 angles (2theta=3, 4, 5, 7, 9, 11, 15, 20, 25, 30, 35, 39.5 degrees). The structural measurements were carried out in the pressure range from 1 to 5 GPa and at 1600 to 2000 K. Pressure and temperature dependence of density of jadeite melt will be presented, along with structure factor S(Q) and radial distribution function G(r) of jadeite melt at high pressure and high temperature. The density-structure relationships will be discussed.

Critical current densities of Jelly-Roll and powder metallurgy Nb{sub 3}Al wires as a function of temperature and magnetic field

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

Thieme, C.L.H.; Kim, J.B.; Takayasu, M.

Critical current densities of multi-filamentary Nb{sub 3}Al wire made with the Jelly-Roll process (JR) and mono-core powder metallurgy process (PM) wire were measured as a function of temperature and magnetic field. The temperature dependence of the resistive critical field B{sub c2} was measured in PM wires. There is a significant difference between these resistive B{sub c2} values and the ones determined by Kramer plots. The field dependence of the critical current depends on the manufacturing method. In general, it follows a relationship that falls between pure Kramer and one where the pinning force is inversely proportional with B{sup 2}. Inmore » contrast with Nb{sub 3}Sn no maximum in the bulk pinning force is observed down to 3 T (0.15MxB{sub c2}).« less

A kinetic theory treatment of heat transfer in plane Poiseuille flow with uniform pressure

NASA Technical Reports Server (NTRS)

Bahrami, Parviz A.

1992-01-01

Plane compressible Poiseuille flow with uniform pressure (Couette flow with stationary boundaries) is revisited where the Lees two-steam method with the Enskog equation of change is applied. Single particle velocity distribution functions are chosen, which preserve the essential physical features of this flow with arbitrary but uniform plate temperatures and gas pressure. Lower moments are shown to lead to expressions for the parameter functions, molecular number densities, and temperatures which are entirely in agreement with those obtained in the analysis of Lees for compressible plane Couette flow in the limit of low Mach number and vanishing mean gas velocity. Important simplifications result, which are helpful in gaining insight into the power of kinetic theory in fluid mechanics. The temperature distribution, heat flux, as well as density, are completely determined for the whole range of Knudson numbers from free molecular flow to the continuum regime, when the pressure level is specified.

Theoretical and experimental investigation into high current hollow cathode arc attachment

NASA Astrophysics Data System (ADS)

Downey, Ryan T.

This research addresses several concerns of the mechanisms controlling performance and lifetime of high-current single-channel-hollow-cathodes, the central electrode and primary life-limiting component in Magnetoplasmadynamic thrusters. Specifically covered are the trends, and the theorized governing mechanisms, seen in the discharge efficiency and power, the size of the plasma attachment to the cathode (the active zone), cathode exit plume plasma density and energy, along with plasma property distributions of the internal plasma column (the IPC) of a single-channel-hollow-cathode. Both experiment and computational modeling were employed in the analysis of the cathodes. Employing Tantalum and Tungsten cathodes (of 2, 6 and 10 mm inner diameter), experiments were conducted to measure the temperature profile of operating cathodes, the width of the active zone, the discharge voltage, power, plasma arc resistance and efficiency, with mass flow rates of 50 to 300 sccm of Argon, and discharge currents of 15 to 50 Amps. Langmuir probing was used to obtain measurements for the electron temperature, plasma density and plasma potential at the cathode exit plane (down stream tip). A computational model was developed to predict the distribution of plasma inside the cathode, based upon experimentally determined boundary conditions. It was determined that the peak cathode temperature is a function of both interior cathode density and discharge current, though the location of the peak temperature is controlled gas density but not discharge current. The active zone width was found to be an increasing function of the discharge current, but a decreasing function of the mass flow rate. The width of the active zone was found to not be controlled by the magnitude of the peak cathode wall temperature. The discharge power consumed per unit of mass throughput is seen as a decreasing function of the mass flow rate, showing the increasing efficiency of the cathode. Finally, this new understanding of the mechanisms of the plasma attachment phenomena of a single-channel-hollow-cathode were extrapolated to the multi-channel-hollow-cathode environment, to explain performance characteristics of these devices seen in previous research.

Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams

NASA Astrophysics Data System (ADS)

Chagarov, E.; Sardashti, K.; Haight, R.; Mitzi, D. B.; Kummel, A. C.

2016-08-01

Density-functional theory simulations of CZTS, CZTSe, and CZTS0.25Se0.75 photovoltaic compounds have been performed to investigate the stability of the CZTS0.25Se0.75 alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS0.25Se0.75 alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to the Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS0.25Se0.75 that the chemical potentials for stability differ between typical processing temperature (˜900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS0.25Se0.75 in a thermodynamically stable state to minimize phase decomposition.

Intraspecific Relationships among Wood Density, Leaf Structural Traits and Environment in Four Co-Occurring Species of Nothofagus in New Zealand

PubMed Central

Richardson, Sarah J.; Allen, Robert B.; Buxton, Rowan P.; Easdale, Tomás A.; Hurst, Jennifer M.; Morse, Christopher W.; Smissen, Rob D.; Peltzer, Duane A.

2013-01-01

Plant functional traits capture important variation in plant strategy and function. Recent literature has revealed that within-species variation in traits is greater than previously supposed. However, we still have a poor understanding of how intraspecific variation is coordinated among different traits, and how it is driven by environment. We quantified intraspecific variation in wood density and five leaf traits underpinning the leaf economics spectrum (leaf dry matter content, leaf mass per unit area, size, thickness and density) within and among four widespread Nothofagus tree species in southern New Zealand. We tested whether intraspecific relationships between wood density and leaf traits followed widely reported interspecific relationships, and whether variation in these traits was coordinated through shared responses to environmental factors. Sample sites varied widely in environmental variables, including soil fertility (25–900 mg kg–1 total P), precipitation (668–4875 mm yr–1), temperature (5.2–12.4 °C mean annual temperature) and latitude (41–46 °S). Leaf traits were strongly correlated with one another within species, but not with wood density. There was some evidence for a positive relationship between wood density and leaf tissue density and dry matter content, but no evidence that leaf mass or leaf size were correlated with wood density; this highlights that leaf mass per unit area cannot be used as a surrogate for component leaf traits such as tissue density. Trait variation was predicted by environmental factors, but not consistently among different traits; e.g., only leaf thickness and leaf density responded to the same environmental cues as wood density. We conclude that although intraspecific variation in wood density and leaf traits is strongly driven by environmental factors, these responses are not strongly coordinated among functional traits even across co-occurring, closely-related plant species. PMID:23527041

Thermophysical property of undercooled liquid binary alloy composed of metallic and semiconductor elements

NASA Astrophysics Data System (ADS)

Wang, H. P.; Wei, B.

2009-02-01

The thermophysical properties of the liquid Ni-Si binary alloy system were investigated by the molecular dynamics method. The properties investigated include density, excessive volume, enthalpy, mixing enthalpy and specific heat at both superheated and undercooled states. It is found that the density decreases with an increase in the Si content, and so do the temperature coefficients. If the Si content is smaller than 30%, the density changes linearly with the temperature. If it is larger than 30%, the density is a quadratic function of the temperature. The simulated enthalpies of different composition alloys increase linearly with a rise in temperature. This indicates that the specific heats of Ni-Si alloys change little with temperature. The specific heat versus composition first decreases to a minimum value at 50% Si, then experiences a rise to a maximum value at 90% Si and finally falls again. According to the excessive volume and mixing enthalpy, it can be deduced that the Ni-Si alloy system seriously deviates from the ideal solution. Moreover, a comparison was also performed between the present results and the approximated values by the Neumann-Kopp rule. It reveals that this work provides reasonable data in a broad temperature range, especially for the metastable undercooled liquid state.

Modeling turbulent/chemistry interactions using assumed pdf methods

NASA Technical Reports Server (NTRS)

Gaffney, R. L, Jr.; White, J. A.; Girimaji, S. S.; Drummond, J. P.

1992-01-01

Two assumed probability density functions (pdfs) are employed for computing the effect of temperature fluctuations on chemical reaction. The pdfs assumed for this purpose are the Gaussian and the beta densities of the first kind. The pdfs are first used in a parametric study to determine the influence of temperature fluctuations on the mean reaction-rate coefficients. Results indicate that temperature fluctuations significantly affect the magnitude of the mean reaction-rate coefficients of some reactions depending on the mean temperature and the intensity of the fluctuations. The pdfs are then tested on a high-speed turbulent reacting mixing layer. Results clearly show a decrease in the ignition delay time due to increases in the magnitude of most of the mean reaction rate coefficients.

Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy.

PubMed

Sumi, Tomonari; Maruyama, Yutaka; Mitsutake, Ayori; Mochizuki, Kenji; Koga, Kenichiro

2018-02-05

Recently, we proposed a reference-modified density functional theory (RMDFT) to calculate solvation free energy (SFE), in which a hard-sphere fluid was introduced as the reference system instead of an ideal molecular gas. Through the RMDFT, using an optimal diameter for the hard-sphere reference system, the values of the SFE calculated at room temperature and normal pressure were in good agreement with those for more than 500 small organic molecules in water as determined by experiments. In this study, we present an application of the RMDFT for calculating the temperature and pressure dependences of the SFE for solute molecules in water. We demonstrate that the RMDFT has high predictive ability for the temperature and pressure dependences of the SFE for small solute molecules in water when the optimal reference hard-sphere diameter determined for each thermodynamic condition is used. We also apply the RMDFT to investigate the temperature and pressure dependences of the thermodynamic stability of an artificial small protein, chignolin, and discuss the mechanism of high-temperature and high-pressure unfolding of the protein. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.

PubMed

Morales, Miguel A; Pierleoni, Carlo; Schwegler, Eric; Ceperley, D M

2010-07-20

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics.

Optimal Design of Functionally Graded Metallic Foam Insulations

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Sankar, Bhavani; Venkataraman, Satchi; Zhu, Huadong

2002-01-01

The focus of our work has been on developing an insight into the physics that govern the optimum design of thermal insulation for use in thermal protection systems of launch vehicle. Of particular interest was to obtain optimality criteria for designing foam insulations that have density (or porosity) distributions through the thickness for optimum thermal performance. We investigate the optimum design of functionally graded thermal insulation for steady state heat transfer through the foam. We showed that the heat transfer in the foam has competing modes, of radiation and conduction. The problem assumed a fixed inside temperature of 400 K and varied the aerodynamic surface heating on the outside surface from 0.2 to 1.0 MW/sq m. The thermal insulation develops a high temperature gradient through the thickness. Investigation of the model developed for heat conduction in foams showed that at high temperatures (as on outside wall) intracellular radiation dominates the heat transfer in the foam. Minimizing radiation requires reducing the pore size, which increases the density of the foam. At low temperatures (as on the inside wall), intracellular conduction (of the metal and air) dominates the heat transfer. Minimizing conduction requires increasing the pore size. This indicated that for every temperature there was an optimum value of density that minimized the heat transfer coefficient. Two optimization studies were performed. One was to minimize the heat transmitted though a fixed thickness insulation by varying density profiles. The second was to obtain the minimum mass insulation for specified thickness. Analytical optimality criteria were derived for the cases considered. The optimality condition for minimum heat transfer required that at each temperature we find the density that minimizes the heat transfer coefficient. Once a relationship between the optimum heat transfer coefficient and the temperature was found, the design problem reduced to the solution of a simple nonlinear differential equation. Preliminary results of this work were presented at the American Society of Composites meeting, and the final version was submitted for publication in the AIAA Journal. In addition to minimizing the transmitted heat, we investigated the optimum design for minimum weight given an acceptable level of heat transmission through the insulation. The optimality criterion developed was different from that obtained for minimizing beat transfer coefficient. For minimum mass design, we had to find for a given temperature the optimum density, which minimized the logarithmic derivative of the insulation thermal conductivity with respect to its density. The logarithmic derivative is defined as the ratio of relative change in the dependent response (thermal conductivity) to the relative change in the independent variable (density). The results have been documented as a conference paper that will be presented at the upcoming AIAA.

Molecular mechanics and structure of the fluid-solid interface in simple fluids

NASA Astrophysics Data System (ADS)

Wang, Gerald J.; Hadjiconstantinou, Nicolas G.

2017-09-01

Near a fluid-solid interface, the fluid spatial density profile is highly nonuniform at the molecular scale. This nonuniformity can have profound effects on the dynamical behavior of the fluid and has been shown to play an especially important role when modeling a wide variety of nanoscale heat and momentum transfer phenomena. We use molecular-mechanics arguments and molecular-dynamics (MD) simulations to develop a better understanding of the structure of the first fluid layer directly adjacent to the solid in the layering regime, as delineated by a nondimensional number that compares the effects of wall-fluid interaction to thermal energy. Using asymptotic analysis of the Nernst-Planck equation, we show that features of the fluid density profile close to the wall, such as the areal density of the first layer ΣFL (defined as the number of atoms in this layer per unit of fluid-solid interfacial area), can be expressed as polynomial functions of the fluid average density ρave. This is found to be in agreement with MD simulations, which also show that the width of the first layer hFL is a linear function of the average density and only a weak function of the temperature T . These results can be combined to show that, for system average densities corresponding to a dense fluid (ρave≥0.7 ), the ratio C ≡ΣFLρavehFL, representing a density enhancement with respect to the bulk fluid, depends only weakly on temperature and is essentially independent of density. Further MD simulations suggest that the above results, nominally valid for large systems (solid in contact with semi-infinite fluid), also describe fluid-solid interfaces under considerable nanoconfinement, provided ρave is appropriately defined.

Density-induced suppression of the {alpha}-particle condensate in nuclear matter and the structure of {alpha}-cluster states in nuclei

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

Funaki, Y.; Horiuchi, H.; International Institute for Advanced Studies, Kizugawa 619-0225

2008-06-15

At low densities, with decreasing temperatures, in symmetric nuclear matter {alpha} particles are formed, which eventually give raise to a quantum condensate with four-nucleon {alpha}-like correlations (quartetting). Starting with a model of {alpha} matter, where undistorted {alpha} particles interact via an effective interaction such as the Ali-Bodmer potential, the suppression of the condensate fraction at zero temperature with increasing density is considered. Using a Jastrow-Feenberg approach, it is found that the condensate fraction vanishes near saturation density. Additionally, the modification of the internal state of the {alpha} particle due to medium effects will further reduce the condensate. In finite systems,more » an enhancement of the S-state wave function of the center-of-mass orbital of {alpha}-particle motion is considered as the correspondence to the condensate. Wave functions have been constructed for self-conjugate 4n nuclei that describe the condensate state but are fully antisymmetrized on the nucleonic level. These condensate-like cluster wave functions have been successfully applied to describe properties of low-density states near the n{alpha} threshold. Comparison with orthogonality condition model calculations in {sup 12}C and {sup 16}O shows strong enhancement of the occupation of the S-state center-of-mass orbital of the {alpha} particles. This enhancement is decreasing if the baryon density increases, similar to the density-induced suppression of the condensate fraction in {alpha} matter. The ground states of {sup 12}C and {sup 16}O show no enhancement at all, thus a quartetting condensate cannot be formed at saturation densities.« less

The influence of the Ar/O2 ratio on the electron density and electron temperature in microwave discharges

NASA Astrophysics Data System (ADS)

Espinho, S.; Hofmann, S.; Palomares, J. M.; Nijdam, S.

2017-10-01

The aim of this work is to study the properties of Ar-O2 microwave driven surfatron plasmas as a function of the Ar/O2 ratio in the gas mixture. The key parameters are the plasma electron density and electron temperature, which are estimated with Thomson scattering (TS) for O2 contents up to 50% of the total gas flow. A sharp drop in the electron density from {10}20 {{{m}}}-3 to approximately {10}18 {{{m}}}-3 is estimated as the O2 content in the gas mixture is increased up to 15%. For percentages of O2 lower than 10%, the electron temperature is estimated to be about 2-3 times higher than in the case of a pure argon discharge in the same conditions ({T}{{e}}≈ 1 eV) and gradually decreases as the O2 percentage is raised to 50%. However, for O2 percentages above 30%, the scattering spectra become Raman dominated, resulting in large uncertainties in the estimated electron densities and temperatures. The influence of photo-detached electrons from negative ions caused by the typical TS laser fluences is also likely to contribute to the uncertainty in the measured electron densities for high O2 percentages. Moreover, the detection limit of the system is reached for percentages of O2 higher than 25%. Additionally, both the electron density and temperature of microwave discharges with large Ar/O2 ratios are more sensitive to gas pressure variations.

Holographic entanglement entropy of a 1 + 1 dimensional p-wave superconductor

NASA Astrophysics Data System (ADS)

Das, Sumit R.; Fujita, Mitsutoshi; Kim, Bom Soo

2017-09-01

We examine the behavior of entanglement entropy S A EE of a subsystem A in a fully backreacted holographic model of a 1 + 1 dimensional p wave superconductor across the phase transition. For a given temperature, the system goes to a superconducting phase beyond a critical value of the charge density. The entanglement entropy, considered as a function of the charge density at a given temperature, has a cusp at the critical point. In addition, we find that there are three different behaviors in the condensed phase, depending on the subsystem size. For a subsystem size l smaller than a critical size l c1, S A EE continues to increase as a function of the charge density as we cross the phase transition. When l lies between l c1 and another critical size l c2 the entanglement entropy displays a non-monotonic behavior, while for l > l c2 it decreases monotonically. At large charge densities S A EE appears to saturate. The non-monotonic behavior leads to a novel phase diagram for this system.

Properties of the solar wind electrons between 1 and 3.3 AU from Ulysses thermal noise measurements

NASA Technical Reports Server (NTRS)

Maksimovic, M.; Hoang, S.; Bougeret, J. L.

1995-01-01

In order to describe the distribution function f(v) of the solar wind electrons, the simplest model which is commonly used consists of the sum of two Maxwellians representing two distinct populations: a core (density n(sub c), temperature T(sub c)) and a halo (density n(sub h), temperature T(sub h)). It is possible, with the latter assumptions on the electron f(v), to determine the quasi-thermal noise (QTN) induced on an antenna by the motion of the ambient electrons in the solar wind. Using this distribution and the spectroscopy of thermal noise measurements from the radio receiver on Ulysses in the ecliptic plane, we deduce the total electron density N(sub e), the core temperature T(sub c), and the core and halo kinetic pressures N(sub c)T(sub c) and N(sub h)T(sub h). From these electron parameters, we can define a 'global' electron temperature as T(sub e) = (N(sub c)T(sub c) + N(sub h)T(sub h))/N(sub e). Here we present different radial gradients of T(sub e), between 1 and 3.3 AU, as a function of three classes of N(sub e) at 1 AU: low, intermediate, and high densities. In general all these gradients are found to be positive with different polytrope power law indexes between N(sub e) and T(sub e), which are in general lower than unity. We also show different behaviors of the ratio N(sub h)T(sub h)/N(sub c)T(sub c) for each density class considered. Some possible interpretations for these observations are discussed.

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

NASA Astrophysics Data System (ADS)

Wojdeł, Jacek C.; Moreira, Ibério de P. R.; Illas, Francesc

2009-01-01

This paper presents a detailed theoretical analysis of the electronic structure of the CsFe[Cr(CN)6] prussian blue analog with emphasis on the structural origin of the experimentally observed spin crossover transition in this material. Periodic density functional calculations using generalized gradient approximation (GGA)+U and nonlocal hybrid exchange-correlation potentials show that, for the experimental low temperature crystal structure, the t2g6eg0 low spin configuration of FeII is the most stable and CrIII (S =3/2, t2g3eg0) remains the same in all cases. This is also found to be the case for the low spin GGA+U fully relaxed structure with the optimized unit cell. A completely different situation emerges when calculations are carried out using the experimental high temperature structure. Here, GGA+U and hybrid density functional theory calculations consistently predict that the t2g4eg2 FeII high spin configuration is the ground state. However, the two spin configurations appear to be nearly degenerate when calculations are carried out for the geometries arising from a GGA+U full relaxation of the atomic structure carried out at experimental high temperature lattice constant. A detailed analysis of the energy difference between the two spin configurations as a function of the lattice constant strongly suggests that the observed spin crossover transition has a structural origin with non-negligible entropic contributions of the high spin state.

Direct Measure of the Dense Methane Phase in Gas Shale Organic Porosity by Neutron Scattering

DOE PAGES

Eberle, Aaron P. R.; King, Hubert E.; Ravikovitch, Peter I.; ...

2016-08-30

Here, we report the first direct measurements of methane density in shale gas using small-angle neutron scattering. At a constant pressure, the density of methane in the inorganic pores is similar to the gas bulk density of the system conditions. Conversely, the methane density is 2.1 ± 0.2 times greater in the organic mesopores. Furthermore, classical density functional theory calculations show that this excess density in the organic pores persists to elevated temperatures, typical of shale gas reservoir conditions, providing new insight into the hydrocarbon storage mechanisms within these reservoirs.

Optical and Transport Properties of Energetic Materials

NASA Astrophysics Data System (ADS)

Choi, Chang Sun

1990-01-01

The densities of Hydroxyl ammonium nitrate (HAN) based fast reacting liquids were measured as a function of pressure (up to 4.83 kbars) at several temperatures and the results of density measurements were fit to the Tait equation. Also the shear viscosities of this liquid were measured as a function of both pressure and temperature. The free volume model was applied to explain behavior of the shear viscosity with the assumption that only the reference temperature (T_0) in the Fulcher (1925), WLF (Williams, Landel, and Ferry) and Angell equations depends on pressure. The general relation to predict viscosity of this liquid at any temperature and pressure was derived and the difference between expected and measured values are about 5%. The phase diagrams of the HAN solution, Triethanol ammonium nitrate (TEAN) solution and LP-1845 were obtained through Differential Scanning Calorimetry (DSC) measurements. The TEAN solution has a eutectic temperature in the vicinity of 260^circK. The measured phase diagrams are in good agreement with the calculated phase diagrams. The TEAN solutions show a large supercooling effect. Some phase separation was observed in the TEAN solutions and this separation was believed to be due to eutectic composition of the TEAN solution. The expected freezing temperature of LP-1845 was almost the same with the calculated T_0 from the viscosity data. Raman spectra from the HAN solution, TEAN solution and LP-1845 were measured. Every peak in the spectra was assigned. These solutions show various interactions, such as ion-ion pairing and ion-water interaction. The strongest peak was a NO_3^- symmetric stretch mode at 1050 cm^{-1}. The time correlation functions were calculated from the Raman spectra of the 1050 cm^{-1} peak. The correlation time, which can be calculated from the linewidth, become shorter with decreasing temperatures and with increasing concentrations. The Kubo's stochastic theory explains the correlation functions very well if the solution is relatively dilute. The pressure dependence of the reaction rate was estimated by using the density data and Raman peak shift data.

High-temperature, high-power-density thermionic energy conversion for space

NASA Technical Reports Server (NTRS)

Morris, J. F.

1977-01-01

Theoretic converter outputs and efficiencies indicate the need to consider thermionic energy conversion (TEC) with greater power densities and higher temperatures within reasonable limits for space missions. Converter-output power density, voltage, and efficiency as functions of current density were determined for 1400-to-2000 K emitters with 725-to-1000 K collectors. The results encourage utilization of TEC with hotter-than-1650 K emitters and greater-than-6W sq cm outputs to attain better efficiencies, greater voltages, and higher waste-heat-rejection temperatures for multihundred-kilowatt space-power applications. For example, 1800 K, 30 A sq cm TEC operation for NEP compared with the 1650 K, 5 A/sq cm case should allow much lower radiation weights, substantially fewer and/or smaller emitter heat pipes, significantly reduced reactor and shield-related weights, many fewer converters and associated current-collecting bus bars, less power conditioning, and lower transmission losses. Integration of these effects should yield considerably reduced NEP specific weights.

Temperature Prediction Model for Bone Drilling Based on Density Distribution and In Vivo Experiments for Minimally Invasive Robotic Cochlear Implantation.

PubMed

Feldmann, Arne; Anso, Juan; Bell, Brett; Williamson, Tom; Gavaghan, Kate; Gerber, Nicolas; Rohrbach, Helene; Weber, Stefan; Zysset, Philippe

2016-05-01

Surgical robots have been proposed ex vivo to drill precise holes in the temporal bone for minimally invasive cochlear implantation. The main risk of the procedure is damage of the facial nerve due to mechanical interaction or due to temperature elevation during the drilling process. To evaluate the thermal risk of the drilling process, a simplified model is proposed which aims to enable an assessment of risk posed to the facial nerve for a given set of constant process parameters for different mastoid bone densities. The model uses the bone density distribution along the drilling trajectory in the mastoid bone to calculate a time dependent heat production function at the tip of the drill bit. Using a time dependent moving point source Green's function, the heat equation can be solved at a certain point in space so that the resulting temperatures can be calculated over time. The model was calibrated and initially verified with in vivo temperature data. The data was collected in minimally invasive robotic drilling of 12 holes in four different sheep. The sheep were anesthetized and the temperature elevations were measured with a thermocouple which was inserted in a previously drilled hole next to the planned drilling trajectory. Bone density distributions were extracted from pre-operative CT data by averaging Hounsfield values over the drill bit diameter. Post-operative [Formula: see text]CT data was used to verify the drilling accuracy of the trajectories. The comparison of measured and calculated temperatures shows a very good match for both heating and cooling phases. The average prediction error of the maximum temperature was less than 0.7 °C and the average root mean square error was approximately 0.5 °C. To analyze potential thermal damage, the model was used to calculate temperature profiles and cumulative equivalent minutes at 43 °C at a minimal distance to the facial nerve. For the selected drilling parameters, temperature elevation profiles and cumulative equivalent minutes suggest that thermal elevation of this minimally invasive cochlear implantation surgery may pose a risk to the facial nerve, especially in sclerotic or high density mastoid bones. Optimized drilling parameters need to be evaluated and the model could be used for future risk evaluation.

The cataphoretic emitter effect exhibited in high intensity discharge lamp electrodes

NASA Astrophysics Data System (ADS)

Mentel, Juergen

2018-01-01

A mono-layer of atoms, electropositive with respect to the substrate atoms, forms a dipole layer, reducing its work function. Such a layer is generated by diffusion of emitter material from the interior of the substrate, by vapour deposition or by deposition of emitter material onto arc electrodes by cataphoresis. This cataphoretic emitter effect is investigated within metal halide lamps with transparent YAG ceramic burners, and within model lamps. Within the YAG lamps, arcs are operated with switched-dc current between rod shaped tungsten electrodes in high pressure Hg vapour seeded with metal iodides. Within the model lamps, dc arcs are operated between rod-shaped tungsten electrodes—one doped—in atmospheric pressure Ar. Electrode temperatures are determined by 1λ -pyrometry, combined with simulation of the electrode heat balance. Plasma temperatures, atom and ion densities of emitter material are determined by emission and absorption spectroscopy. Phase resolved measurements in YAG lamps seeded with CeI3, CsI, DyI3, TmI3 and LaI3 show, within the cathodic half period, a reduction of the electrode temperature and an enhanced metal ion density in front of the electrode, and an opposite behavior after phase reversal. With increasing operating frequency, the state of the cathode overlaps onto the anodic phase—except for Cs, being low in adsorption energy. Generally, the phase averaged electrode tip temperature is reduced by seeding a lamp with emitter material; its height depends on admixtures. Measurements at tungsten electrodes doped with ThO2, La2O3 and Ce2O3 within the model lamp show that evaporated emitter material is redeposited by an emitter ion current onto the electrode surface. It reduces the work function of tungsten cathodes above the evaporation temperature of the emitter material, too; and also of cold anodes, indicating a field reversal in front of them. The formation of an emitter spot at low cathode temperature and high emitter material density is traced back to a locally reduced work function generated by a locally enhanced emitter ion current density.

Crosslink Density and Molecular Weight Effects on the Viscoelastic Response of a Glassy High-Performance Polyimide

NASA Technical Reports Server (NTRS)

Nicholson, Lee M.; Whitley, Karen S.; Gates, Thomas S.

2001-01-01

Durability and long-term performance are among the primary concerns for the use of advanced polymer matrix composites (PMCs) in modern aerospace structural applications. For a PMC subJected to long-term exposure at elevated temperatures. the viscoelastic nature of the polymer matrix will contribute to macroscopic changes in composite stiffness, strength and fatigue life. Over time. changes in the polymer due to physical aging will have profound effects on tile viscoelastic compliance of the material, hence affecting its long-term durability. Thus, the ability to predict material performance using intrinsic properties, such as crosslink density and molecular weight, would greatly enhance the efficiency of design and development of PMCs. The objective of this paper is to discuss and present the results of an experimental study that considers the effects of crosslink density, molecular weight and temperature on the viscoelastic behavior including physical aging of an advanced polymer. Five distinct variations in crosslink density were used to evaluate the differences in mechanical performance of an advanced polyimide. The physical aging behavior was isolated by conducting sequenced, short-term isothermal creep compliance tests in tension. These tests were performed over a range of sub-glass transition temperatures. The material constants, material master curves and physical aging-related parameters were evaluated as a function of temperature crosslink density and molecular weight using time-temperature and time-aging time superposition techniques.

Cell size and wall dimensions drive distinct variability of earlywood and latewood density in Northern Hemisphere conifers.

PubMed

Björklund, Jesper; Seftigen, Kristina; Schweingruber, Fritz; Fonti, Patrick; von Arx, Georg; Bryukhanova, Marina V; Cuny, Henri E; Carrer, Marco; Castagneri, Daniele; Frank, David C

2017-11-01

Interannual variability of wood density - an important plant functional trait and environmental proxy - in conifers is poorly understood. We therefore explored the anatomical basis of density. We hypothesized that earlywood density is determined by tracheid size and latewood density by wall dimensions, reflecting their different functional tasks. To determine general patterns of variability, density parameters from 27 species and 349 sites across the Northern Hemisphere were correlated to tree-ring width parameters and local climate. We performed the same analyses with density and width derived from anatomical data comprising two species and eight sites. The contributions of tracheid size and wall dimensions to density were disentangled with sensitivity analyses. Notably, correlations between density and width shifted from negative to positive moving from earlywood to latewood. Temperature responses of density varied intraseasonally in strength and sign. The sensitivity analyses revealed tracheid size as the main determinant of earlywood density, while wall dimensions become more influential for latewood density. Our novel approach of integrating detailed anatomical data with large-scale tree-ring data allowed us to contribute to an improved understanding of interannual variations of conifer growth and to illustrate how conifers balance investments in the competing xylem functions of hydraulics and mechanical support. © 2017 The Authors. New Phytologist © 2017 New Phytologist Trust.

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory.

PubMed

Frandsen, Benjamin A; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J; Staunton, Julie B; Billinge, Simon J L

2016-05-13

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1  nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

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

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE PAGES

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

2016-05-11

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

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

Li, Chen W.; Smith, Hillary L.; Lan, Tian

2015-04-13

Inelastic neutron scattering measurements on monoclinic zirconia (ZrO 2) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373 ωK. We reported temperature-dependent phonon densities of states (DOS) and Raman spectra obtained at elevated temperatures. First-principles lattice dynamics calculations with density functional theory gave total and partial phonon DOS curves and mode Grüneisen parameters. These mode Grüneisen parameters were used to predict the experimental temperature dependence of the phonon DOS with partial success. However, substantial anharmonicity was found at elevated temperatures, especially for phonon modes dominated by the motions of oxygen atoms. Yttrium-stabilized zirconia (YSZ) was somewhatmore » more anharmonic and had a broader phonon spectrum at low temperatures, owing in part to defects in its structure. YSZ also has a larger vibrational entropy than monoclinic zirconia.« less

Temperature and Electron Density Diagnostics of a Candle-Flame Shaped Flare. Asymmetric Reconnection Evidence

NASA Astrophysics Data System (ADS)

Guidoni, Silvina E.; McKenzie, David E.; Longcope, Dana W.; Plowman, Joseph E.; Yoshimura, Keiji

2013-03-01

Candle-flame shaped flares are archetypical structures that represent indirect evidence of magnetic reconnection. For long-lived events, most of their observed features can be explained with the classic magnetic reconnection model of solar flares, the CSHKP model. A flare resembling 1992 Tsuneta's famous candle-flame flare occurred on January 28 2011; we present its temperature and electron density diagnostics. This flare was observed with Hinode/XRT, SDO/AIA, and STEREO (A)/EUVI, resulting in high resolution, broad temperature coverage, and stereoscopic views of this iconic structure. Our XRT filter-ratio temperature and density maps corroborate the general reconnection scenario. The high temperature images reveal a brightening that grows in size to form a tower-like structure at the top of the post-flare arcade, a feature that has been observed in other long duration events. This tower is a localized density increase, as shown by our XRT electron density maps. Despite the extensive work on the standard reconnection scenario, there is no complete agreement among models regarding the nature of this tower-like structure. The XRT maps also reveal that reconnected loops that are successively connected at their tops to this tower develop a density increase in one of their legs that can reach over 2 times the density value of the other leg, giving the appearance of ``half-loops''. Their density is nevertheless still lower than at the tower. These jumps in density last longer than several acoustic transit times along the loops. We use STEREO images to show that the half-loop brightening is not a line-of- sight projection effect of the type suggested by Forbes and Acton (1996). This would indicate that asymmetric reconnection took place between loops originally belonging to systems with different magnetic field strengths, densities, and temperatures. We hypothesize that the heat generated by reconnection's slow shocks is then transferred to each leg of the loop at different rates. Therefore, the increase in electron density due to chromospheric evaporation is different in each leg. Thermal pressure balance between the legs is prevented by shocked plasma at the top of the loops. We also present preliminary results comparing a new fast DEM method that uses SDO/AIA data with the XRT filter ratio method. Both methods complement each other, they agree at the overlap between their instruments' temperature response functions (3-12 MK) while the SDO/AIA method works well at lower temperatures and the XRT one at higher temperatures.

Effect of water temperature and population density on the population dynamics of Schistosoma mansoni intermediate host snails.

PubMed

McCreesh, Nicky; Arinaitwe, Moses; Arineitwe, Wilber; Tukahebwa, Edridah M; Booth, Mark

2014-11-12

Mathematical models can be used to identify areas at risk of increased or new schistosomiasis transmission as a result of climate change. The results of these models can be very different when parameterised to different species of host snail, which have varying temperature preferences. Currently, the experimental data needed by these models are available for only a few species of snail. The choice of density-dependent functions can also affect model results, but the effects of increasing densities on Biomphalaria populations have only previously been investigated in artificial aquariums. Laboratory experiments were conducted to estimate Biomphalaria sudanica mortality, fecundity and growth rates at ten different constant water temperatures, ranging from 13-32°C. Snail cages were used to determine the effects of snail densities on B. sudanica and B. stanleyi mortality and fecundity rates in semi-natural conditions in Lake Albert. B. sudanica survival and fecundity were highest at 20°C and 22°C respectively. Growth in shell diameter was estimated to be highest at 23°C in small and medium sized snails, but the relationship between temperature and growth was not clear. The fecundity of both B. sudanica and B. stanleyi decreased by 72-75% with a four-fold increase in population density. Increasing densities four-fold also doubled B. stanleyi mortality rates, but had no effect on the survival of B. sudanica. The optimum temperature for fecundity was lower for B. sudanica than for previously studied species of Biomphalaria. In contrast to other Biomphalaria species, B. sudanica have a distinct peak temperature for survival, as opposed to a plateau of highly suitable temperatures. For both B. stanleyi and B. sudanica, fecundity decreased with increasing population densities. This means that snail populations may experience large fluctuations in numbers, even in the absence of any external factors such as seasonal temperature changes. Survival also decreased with increasing density for B. stanleyi, in contrast to B. sudanica and other studied Biomphalaria species where only fecundity has been shown to decrease.

Density of states and extent of wave function: two crucial factors for small polaron hopping conductivity in 1D

NASA Astrophysics Data System (ADS)

Dimakogianni, M.; Simserides, C.; Triberis, G. P.

2013-07-01

We introduce a theoretical model to scrutinize the conductivity of small polarons in 1D disordered systems, focusing on two crucial - as will be demonstrated - factors: the density of states and the spatial extent of the electronic wave function. The investigation is performed for any temperature up to 300 K and under electric field of arbitrary strength up to the polaron dissociation limit. To accomplish this task, we combine analytical work with numerical calculations.

Density, structure, and dynamics of water: The effect of van der Waals interactions

NASA Astrophysics Data System (ADS)

Wang, Jue; Román-Pérez, G.; Soler, Jose M.; Artacho, Emilio; Fernández-Serra, M.-V.

2011-01-01

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions, based on the generalized gradient approximation (GGA) to density functional theory (DFT), with commonly used functionals fail to produce structural and diffusive properties in reasonable agreement with experiment. This is true for canonical, constant temperature simulations where the density of the liquid is fixed to the experimental density. The equilibrium density, at ambient conditions, of DFT water has recently been shown by Schmidt et al. [J. Phys. Chem. B, 113, 11959 (2009)] to be underestimated by different GGA functionals for exchange and correlation, and corrected by the addition of interatomic pair potentials to describe van der Waals (vdW) interactions. In this contribution we present a DFT-AIMD study of liquid water using several GGA functionals as well as the van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)]. As expected, we find that the density of water is grossly underestimated by GGA functionals. When a vdW-DF is used, the density improves drastically and the experimental diffusivity is reproduced without the need of thermal corrections. We analyze the origin of the density differences between all the functionals. We show that the vdW-DF increases the population of non-H-bonded interstitial sites, at distances between the first and second coordination shells. However, it excessively weakens the H-bond network, collapsing the second coordination shell. This structural problem is partially associated to the choice of GGA exchange in the vdW-DF. We show that a different choice for the exchange functional is enough to achieve an overall improvement both in structure and diffusivity.

High-Temperature and High-Energy-Density Dipolar Glass Polymers Based on Sulfonylated Poly(2,6-dimethyl-1,4-phenylene oxide).

PubMed

Zhang, Zhongbo; Wang, David H; Litt, Morton H; Tan, Loon-Seng; Zhu, Lei

2018-02-05

A new class of high-temperature dipolar polymers based on sulfonylated poly(2,6-dimethyl-1,4-phenylene oxide) (SO 2 -PPO) was synthesized by post-polymer functionalization. Owing to the efficient rotation of highly polar methylsulfonyl side groups below the glass transition temperature (T g ≈220 °C), the dipolar polarization of these SO 2 -PPOs was enhanced, and thus the dielectric constant was high. Consequently, the discharge energy density reached up to 22 J cm -3 . Owing to its high T g  , the SO 2 -PPO 25 sample also exhibited a low dielectric loss. For example, the dissipation factor (tan δ) was 0.003, and the discharge efficiency at 800 MV m -1 was 92 %. Therefore, these dipolar glass polymers are promising for high-temperature, high-energy-density, and low-loss electrical energy storage applications. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of xc functional on thermal-elastic properties of Ceria: A DFT-based Debye-Grüneisen model approach

NASA Astrophysics Data System (ADS)

Lee, Ji-Hwan; Tak, Youngjoo; Lee, Taehun; Soon, Aloysius

Ceria (CeO2-x) is widely studied as a choice electrolyte material for intermediate-temperature (~ 800 K) solid oxide fuel cells. At this temperature, maintaining its chemical stability and thermal-mechanical integrity of this oxide are of utmost importance. To understand their thermal-elastic properties, we firstly test the influence of various approximations to the density-functional theory (DFT) xc functionals on specific thermal-elastic properties of both CeO2 and Ce2O3. Namely, we consider the local-density approximation (LDA), the generalized gradient approximation (GGA-PBE) with and without additional Hubbard U as applied to the 4 f electron of Ce, as well as the recently popularized hybrid functional due to Heyd-Scuseria-Ernzehof (HSE06). Next, we then couple this to a volume-dependent Debye-Grüneisen model to determine the thermodynamic quantities of ceria at arbitrary temperatures. We find an explicit description of the strong correlation (e.g. via the DFT + U and hybrid functional approach) is necessary to have a good agreement with experimental values, in contrast to the mean-field treatment in standard xc approximations (such as LDA or GGA-PBE). We acknowledge support from Samsung Research Funding Center of Samsung Electronics (SRFC-MA1501-03).

Distant Massive Clusters and Cosmology

NASA Technical Reports Server (NTRS)

Donahue, Megan

1999-01-01

We present a status report of our X-ray study and analysis of a complete sample of distant (z=0.5-0.8), X-ray luminous clusters of galaxies. We have obtained ASCA and ROSAT observations of the five brightest Extended Medium Sensitivity (EMSS) clusters with z > 0.5. We have constructed an observed temperature function for these clusters, and measured iron abundances for all of these clusters. We have developed an analytic expression for the behavior of the mass-temperature relation in a low-density universe. We use this mass-temperature relation together with a Press-Schechter-based model to derive the expected temperature function for different values of Omega-M. We combine this analysis with the observed temperature functions at redshifts from 0 - 0.8 to derive maximum likelihood estimates for the value of Omega-M. We report preliminary results of this analysis.

Progress in the development of PDF turbulence models for combustion

NASA Technical Reports Server (NTRS)

Hsu, Andrew T.

1991-01-01

A combined Monte Carlo-computational fluid dynamic (CFD) algorithm was developed recently at Lewis Research Center (LeRC) for turbulent reacting flows. In this algorithm, conventional CFD schemes are employed to obtain the velocity field and other velocity related turbulent quantities, and a Monte Carlo scheme is used to solve the evolution equation for the probability density function (pdf) of species mass fraction and temperature. In combustion computations, the predictions of chemical reaction rates (the source terms in the species conservation equation) are poor if conventional turbulence modles are used. The main difficulty lies in the fact that the reaction rate is highly nonlinear, and the use of averaged temperature produces excessively large errors. Moment closure models for the source terms have attained only limited success. The probability density function (pdf) method seems to be the only alternative at the present time that uses local instantaneous values of the temperature, density, etc., in predicting chemical reaction rates, and thus may be the only viable approach for more accurate turbulent combustion calculations. Assumed pdf's are useful in simple problems; however, for more general combustion problems, the solution of an evolution equation for the pdf is necessary.

Extension of the Kohn-Sham formulation of density functional theory to finite temperature

NASA Astrophysics Data System (ADS)

Gonis, A.; Däne, M.

2018-05-01

Based on Mermin's extension of the Hohenberg and Kohn theorems to non-zero temperature, the Kohn-Sham formulation of density functional theory (KS-DFT) is generalized to finite temperature. We show that present formulations are inconsistent with Mermin's functional containing expressions, in particular describing the Coulomb energy, that defy derivation and are even in violation of rules of logical inference. More; current methodology is in violation of fundamental laws of both quantum and classical mechanics. Based on this feature, we demonstrate the impossibility of extending the KS formalism to finite temperature through the self-consistent solutions of the single-particle Schrödinger equation of T > 0. Guided by the form of Mermin's functional that depends on the eigenstates of a Hamiltonian, determined at T = 0, we base our extension of KS-DFT on the determination of the excited states of a non-interacting system at the zero of temperature. The resulting formulation is consistent with that of Mermin constructing the free energy at T > 0 in terms of the excited states of a non-interacting Hamiltonian (system) that, within the KS formalism, are described by Slater determinants. To determine the excited states at T = 0 use is made of the extension of the Hohenberg and Kohn theorems to excited states presented in previous work applied here to a non-interacting collection of replicas of a non-interacting N-particle system, whose ground state density is taken to match that of K non-interacting replicas of an interacting N-particle system at T = 0 . The formalism allows for an ever denser population of the excitation spectrum of a Hamiltonian, within the KS approximation. The form of the auxiliary potential, (Kohn-Sham potential), is formally identical to that in the ground state formalism with the contribution of the Coulomb energy provided by the derivative of the Coulomb energy in all excited states taken into account. Once the excited states are determined, the minimum of the free energy within the KS formalism follows immediately in the form of Mermin's functional, but with the exact excited states in that functional represented by Slater determinants obtained through self-consistency conditions at the zero of temperature. It is emphasized that, in departure from all existing formulations, no self-consistency conditions are implemented at finite T; as we show, in fact, such formulations are rigorously blocked.

Water in the presence of inert Lennard-Jones obstacles

NASA Astrophysics Data System (ADS)

Kurtjak, Mario; Urbic, Tomaz

2014-04-01

Water confined by the presence of a 'sea' of inert obstacles was examined. In the article, freely mobile two-dimensional Mercedes-Benz (MB) water put to a disordered, but fixed, matrix of Lennard-Jones disks was studied by the Monte Carlo computer simulations. For the MB water molecules in the matrix of Lennard-Jones disks, we explored the structures, hydrogen-bond-network formation and thermodynamics as a function of temperature and size and density of matrix particles. We found that the structure of model water is perturbed by the presence of the obstacles. Density of confined water, which was in equilibrium with the bulk water, was smaller than the density of the bulk water and the temperature dependence of the density of absorbed water did not show the density anomaly in the studied temperature range. The behaviour observed as a consequence of confinement is similar to that of increasing temperature, which can for a matrix lead to a process similar to capillary evaporation. At the same occupancy of space, smaller matrix molecules cause higher destruction effect on the absorbed water molecules than the bigger ones. We have also tested the hypothesis that at low matrix densities the obstacles induce an increased ordering and 'hydrogen bonding' of the MB model molecules, relative to pure fluid, while at high densities the obstacles reduce MB water structuring, as they prevent the fluid to form good 'hydrogen-bonding' networks. However, for the size of matrix molecules similar to that of water, we did not observe this effect.

Accurately predicting the structure, density, and hydrostatic compression of crystalline β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane based on its wave-function-based potential

NASA Astrophysics Data System (ADS)

Song, H.-J.; Huang, F.

2011-09-01

A wave-function-based intermolecular potential of the β phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) molecule has been constructed from first principles using the Williams-Stone-Misquitta method and the symmetry-adapted perturbation theory. Using the potential and its derivatives, we have accurately predicted not only the structure and lattice energy of the crystalline β-HMX at 0 K, but also its densities at temperatures of 0-403 K within an accuracy of 1% of density. The calculated densities at pressures within 0-6 GPa excellently agree with the results from the experiments on hydrostatic compression.

Optimization of Layer Densities for Spacecraft Multilayered Insulation Systems

NASA Technical Reports Server (NTRS)

Johnson, W. L.

2009-01-01

Numerous tests of various multilayer insulation systems have indicated that there are optimal densities for these systems. However, the only method of calculating this optimal density was by a complex physics based algorithm developed by McIntosh. In the 1970's much data were collected on the performance of these insulation systems with many different variables analyzed. All formulas generated included number of layers and layer density as geometric variables in solving for the heat flux, none of them was in a differentiable form for a single geometric variable. It was recently discovered that by converting the equations from heat flux to thermal conductivity using Fourier's Law, the equations became functions of layer density, temperatures, and material properties only. The thickness and number of layers of the blanket were merged into a layer density. These equations were then differentiated with respect to layer density. By setting the first derivative equal to zero, and solving for the layer density, the critical layer density was determined. Taking a second derivative showed that the critical layer density is a minimum in the function and thus the optimum density for minimal heat leak, this is confirmed by plotting the original function. This method was checked and validated using test data from the Multipurpose Hydrogen Testbed which was designed using McIntosh's algorithm.

Unconstrained Recovery Characterization of Shape-Memory Polymer Networks for Cardiovascular Applications

PubMed Central

Yakacki, Christopher M.; Shandas, Robin; Lanning, Craig; Rech, Bryan; Eckstein, Alex; Gall, Ken

2009-01-01

Shape-memory materials have been proposed in biomedical device design due to their ability to facilitate minimally invasive surgery and recover to a predetermined shape in-vivo. Use of the shape-memory effect in polymers is proposed for cardiovascular stent interventions to reduce the catheter size for delivery and offer highly controlled and tailored deployment at body temperature. Shape-memory polymer networks were synthesized via photopolymerization of tert-butyl acrylate and poly (ethylene glycol) dimethacrylate to provide precise control over the thermomechanical response of the system. The free recovery response of the polymer stents at body temperature was studied as a function of glass transition temperature (Tg), crosslink density, geometrical perforation, and deformation temperature, all of which can be independently controlled. Room temperature storage of the stents was shown to be highly dependent on Tg and crosslink density. The pressurized response of the stents is also demonstrated to depend on crosslink density. This polymer system exhibits a wide range of shape-memory and thermomechanical responses to adapt and meet specific needs of minimally invasive cardiovascular devices. PMID:17296222

The effects of temperature dependent recombination rates on performance of InGaN/GaN blue superluminescent light emitting diodes

NASA Astrophysics Data System (ADS)

Moslehi Milani, N.; Mohadesi, V.; Asgari, A.

2015-07-01

The effects of temperature dependent radiative and nonradiative recombination (Shockley-Read-Hall, spontaneous radiative, and Auger coefficients) on the spectral and power characteristics of a blue multiple quantum well (MQW) superluminescent light emitting diode (SLD or SLED) have been studied. The study is based on the rate equations model, where three rate equations corresponding to MQW active region, separate confinement heterostructure (SCH) layer, and spectral density of optical power are solved self-consistently with no k-selection energy dependent gain and quasi-Fermi level functions at steady state. We have taken into account the temperature effects on Shockley-Read-Hall (SRH), spontaneous radiative, and Auger recombination in the rate equations and have investigated the effects of temperature rising from 300 K to 375 K at a fixed current density. We examine this procedure for a moderate current density and interpret the spectral radiation power and light output power diagrams. The investigation reveals that the main loss due to temperature is related to Auger coefficient.

Transport and contact-free investigation of REBCO thin film temperature dependent pinning landscapes

NASA Astrophysics Data System (ADS)

Sinclair, John; Jaroszynski, Jan; Hu, Xinbo; Santos, Michael

2013-03-01

Studies of the pinning mechanisms and landscapes of REBa2Cu3Ox (RE=rare earth elements) thin films have been a topic of study in recent years due to, among other reasons, their ability to introduce nonsuperconducting phases and defects. Here we will focus on REBCO thin films with BaZrO3 nanocolumns and other isotropic defects. The evolution of the dominant pinning mechanisms seems to change as a function of temperature even to the point that samples with similar critical current density properties at high temperatures can have distinctly different properties at low temperatures. Earlier work focused on the angular selectivity of the current density profile, though other properties (such as alpha values) can evolve as well. Characteristic results accentuating this evolution of current density properties will be presented. Challenges exist in evaluating these low temperature properties in high magnetic fields, therefore both transport and contact-free results were be presented to compliment the work. Support for this work is provided by the NHMFL via NSF DRM 0654118.

High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sun, Xiao-Wei; Liu, Zi-Jiang; Quan, Wei-Long; Song, Ting; Khenata, Rabah; Bin-Omran, Saad

2018-05-01

Using the revised Perdew-Burke-Ernzerhof generalized gradient approximation based on first-principles plane-wave pseudopotential density functional theory, the high-pressure structural phase transition of LiF is explored. From the analysis of Gibbs free energies, we find that no phase transition occurs for LiF in the presented pressure range from 0 to 1000 GPa, and this result is consistent with the theoretical prediction obtained via ab initio calculations [N.A. Smirnov, Phys. Rev. B 83 (2011) 014109]. Using the classical molecular dynamics technique with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction, the melting phase diagram of LiF is determined. The obtained normalized volumes under pressure are in good agreement with our density functional theory results and the available experimental data. Meanwhile, with the help of the quasi-harmonic Debye model in which the phononic effects are considered, the thermodynamic properties of interest, including the volume thermal expansion coefficient, isothermal bulk modulus and its first and second pressure derivatives, heat capacity at constant volume, entropy, Debye temperature, and Grüneisen parameter of LiF are predicted systematically. All the properties of LiF with the stable NaCl-type structure in the temperature range of 0-4900 K and the pressure up to 1000 GPa are summarized.

Equilibrium finite-frequency noise of an interacting mesoscopic capacitor studied in time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Dittmann, Niklas; Splettstoesser, Janine; Helbig, Nicole

2018-03-01

We calculate the frequency-dependent equilibrium noise of a mesoscopic capacitor in time-dependent density functional theory (TDDFT). The capacitor is modeled as a single-level quantum dot with on-site Coulomb interaction and tunnel coupling to a nearby reservoir. The noise spectra are derived from linear-response conductances via the fluctuation-dissipation theorem. Thereby, we analyze the performance of a recently derived exchange-correlation potential with time-nonlocal density dependence in the finite-frequency linear-response regime. We compare our TDDFT noise spectra with real-time perturbation theory and find excellent agreement for noise frequencies below the reservoir temperature.

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

Mikheev, Evgeny; Himmetoglu, Burak; Kajdos, Adam P.

We analyze and compare the temperature dependence of the electron mobility of two- and three-dimensional electron liquids in SrTiO{sub 3}. The contributions of electron-electron scattering must be taken into account to accurately describe the mobility in both cases. For uniformly doped, three-dimensional electron liquids, the room temperature mobility crosses over from longitudinal optical (LO) phonon-scattering-limited to electron-electron-scattering-limited as a function of carrier density. In high-density, two-dimensional electron liquids, LO phonon scattering is completely screened and the mobility is dominated by electron-electron scattering up to room temperature. The possible origins of the observed behavior and the consequences for approaches to improvemore » the mobility are discussed.« less

Thermodynamics and vibrational study of hydrogenated carbon nanotubes: A DFT study

NASA Astrophysics Data System (ADS)

Khalil, Rana M. Arif; Hussain, Fayyaz; Rana, Anwar Manzoor; Imran, Muhammad

2018-02-01

Thermodynamic stability of the hydrogenated carbon nanotubes has been explored in the chemisorption limit. Statistical physics and density functional theory calculations have been used to predict hydrogen release temperatures at standard pressure in zigzag and armchair carbon nanotubes. It is found that hydrogen release temperatures decrease with increase in diameters of hydrogenated zigzag carbon nanotubes (CNTs) but opposite trend is noted in armchair CNTs at standard pressure of 1 bar. The smaller diameter hydrogenated zigzag CNTs have large values of hydrogen release temperature due to the stability of Csbnd H bonds. The vibrational density of states for hydrogenated carbon nanotubes have been calculated to confirm the Csbnd H stretching mode caused by sp3 hybridization.

Hydrogen Permeability of Polymer Matrix Composites at Cryogenic Temperatures

NASA Technical Reports Server (NTRS)

Grenoble, Ray W.; Gates, Thomas S

2005-01-01

This paper presents experimental methods and results of an ongoing study of the correlation between damage state and hydrogen gas permeability of laminated composite materials under mechanical strains and thermal loads. A specimen made from IM-7/977-2 composite material has been mechanically cycled at room temperature to induce microcrack damage. Crack density and tensile modulus were observed as functions of number of cycles. Damage development was found to occur most quickly in the off-axis plies near the outside of the laminate. Permeability measurements were made after 170,000 cycles and 430,000 cycles. Leak rate was found to depend on applied mechanical strain, crack density, and test temperature.

Low Temperature Performance of High Power Density DC/DC Converter Modules

NASA Technical Reports Server (NTRS)

Elbuluk, Malik E.; Hammond, Ahmad; Gerber, Scott; Patterson, Richard L.; Overton, Eric

2001-01-01

In this paper, two second-generation high power density DC/DC converter modules have been evaluated at low operating temperatures. The power rating of one converter (Module 1) was specified at 150 W with an input voltage range of 36 to 75 V and output voltage of 12 V. The other converter (Module 2) was specified at 100 W with the same input voltage range and an output voltage of 3.3 V. The converter modules were evaluated in terms of their performance as a function of operating temperature in the range of 25 to -140 C. The experimental procedures along with the experimental data obtained are presented and discussed in this paper.

Imaging electron wave functions inside open quantum rings.

PubMed

Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S

2007-09-28

Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).

Possible Mechanism of Infrared Radiation Reception: The Role of the Temperature Factor

NASA Astrophysics Data System (ADS)

Yachnev, I. L.; Penniyaynen, V. A.; Podzorova, S. A.; Rogachevskii, I. V.; Krylov, B. V.

2018-02-01

The role of the temperature factor in the mechanism of reception of the CO2 laser low-power infrared (IR) radiation (λ = 10.6 μm) by a sensory neuron membrane has been studied. Organotypic embryonic tissue culture has been used to measure and estimate the temperature of a sensory ganglia monolayer exposed to radiation at different energy densities. The effects of tissue exposure to low-power IR radiation have been investigated. It has been found that inhibition of tissue growth by radiation of low energy density (10-14-10-10 J/cm2) is replaced by tissue growth (10-7-10-4 J/cm2), and again followed by inhibition in the range of 0.1-6 J/cm2. A statistically significant specific reaction to nonthermal radiation has been detected at the radiation power density of 3 × 10-10 J/cm2, which is due to activation of the Na+,K+-ATPase transducer function. The mechanisms of interaction of IR radiation with embryonic nerve tissue have been considered. Low-power IR radiation with the wavelength of 10.6 μm has been demonstrated to specifically activate a novel signal transducer function of the sodium pump, which controls the reception of nonthermal IR radiation in the energy density range of 10-14 to 10-10 J/cm2.

The role of plasma chemistry on functional silicon nitride film properties deposited at low-temperature by mixing two frequency powers using PECVD.

PubMed

Sahu, B B; Yin, Y Y; Tsutsumi, T; Hori, M; Han, Jeon G

2016-05-14

Control of the plasma densities and energies of the principal plasma species is crucial to induce modification of the plasma reactivity, chemistry, and film properties. This work presents a systematic and integrated approach to the low-temperature deposition of hydrogenated amorphous silicon nitride films looking into optimization and control of the plasma processes. Radiofrequency (RF) and ultrahigh frequency (UHF) power are combined to enhance significantly the nitrogen plasma and atomic-radical density to enforce their effect on film properties. This study presents an extensive investigation of the influence of combining radiofrequency (RF) and ultrahigh frequency (UHF) power as a power ratio (PR = RF : UHF), ranging from 4 : 0 to 0 : 4, on the compositional, structural, and optical properties of the synthesized films. The data reveal that DF power with a characteristic bi-Maxwellian electron energy distribution function (EEDF) is effectively useful for enhancing the ionization and dissociation of neutrals, which in turn helps in enabling high rate deposition with better film properties than that of SF operations. Utilizing DF PECVD, a wide-bandgap of ∼3.5 eV with strong photoluminescence features can be achieved only by using a high-density plasma and high nitrogen atom density at room temperature. The present work also proposes the suitability of the DF PECVD approach for industrial applications.

Trap densities and transport properties of pentacene metal-oxide-semiconductor transistors: II—Numerical modeling of dc characteristics

NASA Astrophysics Data System (ADS)

Basile, A. F.; Kyndiah, A.; Biscarini, F.; Fraboni, B.

2014-06-01

A numerical procedure to calculate the drain-current (ID) vs. gate-voltage (VG) characteristics from numerical solutions of the Poisson equation for organic Thin-Film Transistors (TFTs) is presented. Polaron transport is modeled as two-dimensional charge transport in a semiconductor having free-carrier density of states proportional to the density of molecules and traps with energy equal to the polaron-hopping barrier. The simulated ID-VG curves are proportional to the product of the density of free carriers, calculated as a function of VG, and the intrinsic mobility, assumed to be a constant independent of temperature. The presence of traps in the oxide was also taken into account in the model, which was applied to a TFT made with six monolayers of pentacene grown on an oxide substrate. The polaron-hopping barrier determines the temperature dependence of the simulated ID-VG curves, trapping in the oxide is responsible for current reduction at high bias and the slope of the characteristics near threshold is related to the metal-semiconductor work-function difference. The values of the model parameters yielding the best match between calculations and experiments are consistent with previous experimental results and theoretical predictions. Therefore, this model enables to extract both physical and technological properties of thin-film devices from the temperature-dependent dc characteristics.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

Speckle measurements of density and temperature profiles in a model gas circuit breaker

NASA Astrophysics Data System (ADS)

Stoller, P. C.; Panousis, E.; Carstensen, J.; Doiron, C. B.; Färber, R.

2015-01-01

Speckle imaging was used to measure the density and temperature distribution in the arc zone of a model high voltage circuit breaker during the high current phase and under conditions simulating those present during current-zero crossings (current-zero-like arc); the arc was stabilized by a transonic, axial flow of synthetic air. A single probe beam was used; thus, accurate reconstruction was only possible for axially symmetric gas flows and arc channels. The displacement of speckles with respect to a reference image was converted to a line-of-sight integrated deflection angle, which was in turn converted into an axially symmetric refractive index distribution using a multistep process that made use of the inverse Radon transform. The Gladstone-Dale relation, which gives the index of refraction as a function of density, was extended to high temperatures by taking into account dissociation and ionization processes. The temperature and density were determined uniquely by assuming that the pressure distribution in the case of cold gas flow (in the absence of an arc) is not modified significantly by the arc. The electric conductivity distribution was calculated from the temperature profile and compared to measurements of the arc voltage and to previous results published in the literature for similar experimental conditions.

On limitations of laser-induced fluorescence diagnostics for xenon ion velocity distribution function measurements in Hall thrusters

NASA Astrophysics Data System (ADS)

Romadanov, I.; Raitses, Y.; Diallo, A.; Hara, K.; Kaganovich, I. D.; Smolyakov, A.

2018-03-01

Hall thruster operation is characterized by strong breathing oscillations of the discharge current, the plasma density, the temperature, and the electric field. Probe- and laser-induced fluorescence (LIF) diagnostics were used to measure temporal variations of plasma parameters and the xenon ion velocity distribution function (IVDF) in the near-field plasma plume in regimes with moderate (<18%) external modulations of applied DC discharge voltage at the frequency of the breathing mode. It was shown that the LIF signal collapses while the ion density at the same location is finite. The proposed explanation for this surprising result is based on a strong dependence of the excitation cross-section of metastables on the electron temperature. For large amplitudes of oscillations, the electron temperature at the minimum enters the region of very low cross-section (for the excitation of the xenon ions); thus, significantly reducing the production of metastable ions. Because the residence time of ions in the channel is generally shorter than the time scale of breathing oscillations, the density of the excited ions outside the thruster is low and they cannot be detected. In the range of temperature of oscillations, the ionization cross-section of xenon atoms remains sufficiently large to sustain the discharge. This finding suggests that the commonly used LIF diagnostic of xenon IVDF can be subject to large uncertainties in the regimes with significant oscillations of the electron temperature, or other plasma parameters.

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

PubMed

Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

2016-09-09

The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

Enhanced electron-phonon coupling near the lattice instability of superconducting NbC1-xNx from density-functional calculations

NASA Astrophysics Data System (ADS)

Blackburn, Simon; Côté, Michel; Louie, Steven G.; Cohen, Marvin L.

2011-09-01

Using density-functional theory within the local-density approximation, we study the electron-phonon coupling in NbC1-xNx and NbN crystals in the rocksalt structure. The Fermi surface of these systems exhibits important nesting. The associated Kohn anomaly greatly increases the electron-phonon coupling and induces a structural instability when the electronic density of states reaches a critical value. Our results reproduce the observed rise in Tc from 11.2 to 17.3 K as the nitrogen doping is increased in NbC1-xNx. To further understand the contribution of the structural instability to the rise of the superconducting temperature, we develop a model for the Eliashberg spectral function in which the effect of the unstable phonons is set apart. We show that this model together with the McMillan formula can reproduce the increase of Tc near the structural phase transition.

First principle investigations of the physical properties of hydrogen-rich MgH2

NASA Astrophysics Data System (ADS)

Zarshenas, Mohammed; Ahmed, R.; Benali Kanoun, Mohammed; Haq, Bakhtiar ul; Radzi Mat Isa, Ahmad; Goumri-Said, Souraya

2013-12-01

Hydrogen being a cleaner energy carrier has increased the importance of hydrogen-containing light metal hydrides, in particular those with large gravimetric hydrogen density like magnesium hydride (MgH2). In this study, density functional and density functional perturbation theories are combined to investigate the structural, elastic, thermodynamic, electronic and optical properties of MgH2. Our structural parameters calculated with those proposed by Perdew, Burke and Ernzerof generalized gradient approximation (PBE-GGA) and Wu-Cohen GGA (WC-GGA) are in agreement with experimental measurements, however the underestimated band gap values calculated using PBE-GGA and WC-GGA were greatly improved with the GGA suggested by Engle and Vosko and the modified Becke-Johnson exchange correlation potential by Trans and Blaha. As for the thermodynamic properties the specific heat values at low temperatures were found to obey the T3 rule and at higher temperatures Dulong and Petit's law. Our analysis of the optical properties of MgH2 also points to its potential application in optoelectronics.

Electric energy production by particle thermionic-thermoelectric power generators

NASA Technical Reports Server (NTRS)

Oettinger, P. E.

1980-01-01

Thermionic-thermoelectric power generators, composed of a thin layer of porous, low work function material separating a heated emitter electrode and a cooler collector electrode, have extremely large Seebeck coefficients of over 2 mV/K and can provide significant output power. Preliminary experiments with 20-micron thick (Ba Sr Ca)O coatings, limited by evaporative loss to temperatures below 1400 K, have yielded short circuit current densities of 500 mA/sq cm and power densities of 60 mW/ sq cm. Substantially more output is expected with cesium-coated refractory oxide particle coatings operating at higher temperatures. Practical generators will have thermal-to-electrical efficiencies of 10 to 20%. Further increases can be gained by cascading these high-temperature devices with lower temperature conventional thermoelectric generators.

Determination of the density of surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure

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

Gulyamov, G., E-mail: Gulyamov1949@rambler.ru; Sharibaev, N. U.

2011-02-15

The temporal dependence of thermal generation of electrons from occupied surface states at the semiconductor-insulator interface in a metal-insulator-semiconductor structure is studied. It is established that, at low temperatures, the derivative of the probability of depopulation of occupied surface states with respect to energy is represented by the Dirac {delta} function. It is shown that the density of states of a finite number of discrete energy levels under high-temperature measurements manifests itself as a continuous spectrum, whereas this spectrum appears discrete at low temperatures. A method for processing the continuous spectrum of the density of surface states is suggested thatmore » method makes it possible to determine the discrete energy spectrum. The obtained results may be conducive to an increase in resolution of the method of non-stationary spectroscopy of surface states.« less

Time-resolved study of the electron temperature and number density of argon metastable atoms in argon-based dielectric barrier discharges

NASA Astrophysics Data System (ADS)

Desjardins, E.; Laurent, M.; Durocher-Jean, A.; Laroche, G.; Gherardi, N.; Naudé, N.; Stafford, L.

2018-01-01

A combination of optical emission spectroscopy and collisional-radiative modelling is used to determine the time-resolved electron temperature (assuming Maxwellian electron energy distribution function) and number density of Ar 1s states in atmospheric pressure Ar-based dielectric barrier discharges in presence of either NH3 or ethyl lactate. In both cases, T e values were higher early in the discharge cycle (around 0.8 eV), decreased down to about 0.35 eV with the rise of the discharge current, and then remained fairly constant during discharge extinction. The opposite behaviour was observed for Ar 1s states, with cycle-averaged values in the 1017 m-3 range. Based on these findings, a link was established between the discharge ionization kinetics (and thus the electron temperature) and the number density of Ar 1s state.

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.

"Ring rain" on Saturn's ionosphere: densities and temperatures from 2011 observations and re-detection in 2013 observations

NASA Astrophysics Data System (ADS)

O'Donoghue, J.; Moore, L.; Melin, H.; Connerney, J. E. P.; Oliversen, R. J.

2017-12-01

In ground-based observations using the 10 meter W. M. Keck telescope in 2011, we discovered that the "ring rain" which falls on Saturn from the rings (along magnetic field lines) leaves an imprint on the upper-atmospheric H3+ ion. H3+ emissions were brightest where water products are expected to fall. Through subsequent modeling of the upper atmosphere, it became clear that an influx of water products (e.g. H2O+, O+, etc.) would act to soak up electrons - something that would otherwise destroy H3+ through recombination - and lead to a higher H3+ density and therefore emission. Here we present the first re-detections of the imprint of "ring rain" on Saturn's ionospheric H3+ from ground-based Keck telescope data from 2013. Observed intensities at low-latitudes decreased by an order of magnitude from 2011 to 2013, likely due to a decrease in upper atmospheric temperature by 100 K. A new analysis of 2011 observations revealed temperatures and densities as a function of latitude on Saturn for the first time. Where water influx is expected, H3+ column densities are high (as models predicted) and temperatures are low. While the latter was unexpected, the effect of ring rain on electron densities is stronger at lower altitudes. Therefore, as ring rain enhances density at lower altitudes where the temperature is lower, it should result in the emitting column of H3+ having a lower average temperature. These results come at a critical time as the Cassini spacecraft completes all orbits between planet and rings, with the opportunity to sample the forces and material fluxes related to ring rain.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions.

PubMed

Karasiev, Valentin V; Dufty, James W; Trickey, S B

2018-02-16

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free-energy functional accurate over a wide range of state conditions. Unlike the ground-state case, no such functional exists. We remedy that with systematic construction of a generalized gradient approximation XC free-energy functional based on rigorous constraints, including the free-energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T, high-T, and homogeneous electron gas limits. Its accuracy in the warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated T. Pressure shifts for hot electrons in compressed static fcc Al and for low-density Al demonstrate the combined magnitude of thermal and gradient effects handled well by this functional over a wide T range.

Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions

NASA Astrophysics Data System (ADS)

Karasiev, Valentin V.; Dufty, James W.; Trickey, S. B.

2018-02-01

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (X C ) free-energy functional accurate over a wide range of state conditions. Unlike the ground-state case, no such functional exists. We remedy that with systematic construction of a generalized gradient approximation X C free-energy functional based on rigorous constraints, including the free-energy gradient expansion. The new functional provides the correct temperature dependence in the slowly varying regime and the correct zero-T , high-T , and homogeneous electron gas limits. Its accuracy in the warm dense matter regime is attested by excellent agreement of the calculated deuterium equation of state with reference path integral Monte Carlo results at intermediate and elevated T . Pressure shifts for hot electrons in compressed static fcc Al and for low-density Al demonstrate the combined magnitude of thermal and gradient effects handled well by this functional over a wide T range.

Cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride and assignment using solid-state density functional theory.

PubMed

Hakey, Patrick M; Allis, Damian G; Ouellette, Wayne; Korter, Timothy M

2009-04-30

The cryogenic terahertz spectrum of (+)-methamphetamine hydrochloride from 10.0 to 100.0 cm(-1) is presented, as is the complete structural analysis and vibrational assignment of the compound using solid-state density functional theory. This cryogenic investigation reveals multiple spectral features that were not previously reported in room-temperature terahertz studies of the title compound. Modeling of the compound employed eight density functionals utilizing both solid-state and isolated-molecule methods. The results clearly indicate the necessity of solid-state simulations for the accurate assignment of solid-state THz spectra. Assignment of the observed spectral features to specific atomic motions is based on the BP density functional, which provided the best-fit solid-state simulation of the experimental spectrum. The seven experimental spectral features are the result of thirteen infrared-active vibrational modes predicted at a BP/DNP level of theory with more than 90% of the total spectral intensity associated with external crystal vibrations.

A Theoretical Study of Flow Structure and Radiation for Multiphase Turbulent Diffusion Flames

DTIC Science & Technology

1990-03-01

density function. According to the axial void fraction profile in Fig. 24, the flame length (the total penetration length) extends to x/d=150. By referring...temperature because of subcooling effect. Decreasing liquid temperature will increase condensation which in turn reduces the flame length as defined by

Mapping the temperature-dependent conformational landscapes of the dynamic enzymes cyclophilin A and urease

NASA Astrophysics Data System (ADS)

Thorne, Robert; Keedy, Daniel; Warkentin, Matthew; Fraser, James; Moreau, David; Atakisi, Hakan; Rau, Peter

Proteins populate complex, temperature-dependent ensembles of conformations that enable their function. Yet in X-ray crystallographic studies, roughly 98% of structures have been determined at 100 K, and most refined to only a single conformation. A combination of experimental methods enabled by studies of ice formation and computational methods for mining low-density features in electron density maps have been applied to determine the evolution of the conformational landscapes of the enzymes cyclophilin A and urease between 300 K and 100 K. Minority conformations of most side chains depopulate on cooling from 300 to ~200 K, below which subsequent conformational evolution is quenched. The characteristic temperatures for this depopulation are highly heterogeneous throughout each enzyme. The temperature-dependent ensemble of the active site flap in urease has also been mapped. These all-atom, site-resolved measurements and analyses rule out one interpretation of the protein-solvent glass transition, and give an alternative interpretation of a dynamical transition identified in site-averaged experiments. They demonstrate a powerful approach to structural characterization of the dynamic underpinnings of protein function. Supported by NSF MCB-1330685.

Optimization of intermittent microwave–convective drying using response surface methodology

PubMed Central

Aghilinategh, Nahid; Rafiee, Shahin; Hosseinpur, Soleiman; Omid, Mahmoud; Mohtasebi, Seyed Saeid

2015-01-01

In this study, response surface methodology was used for optimization of intermittent microwave–convective air drying (IMWC) parameters with employing desirability function. Optimization factors were air temperature (40–80°C), air velocity (1–2 m/sec), pulse ratio) PR ((2–6), and microwave power (200–600 W) while responses were rehydration ratio, bulk density, total phenol content (TPC), color change, and energy consumption. Minimum color change, bulk density, energy consumption, maximum rehydration ratio, and TPC were assumed as criteria for optimizing drying conditions of apple slices in IMWC. The optimum values of process variables were 1.78 m/sec air velocity, 40°C air temperature, PR 4.48, and 600 W microwave power that characterized by maximum desirability function (0.792) using Design expert 8.0. The air temperature and microwave power had significant effect on total responses, but the role of air velocity can be ignored. Generally, the results indicated that it was possible to obtain a higher desirability value if the microwave power and temperature, respectively, increase and decrease. PMID:26286706

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.

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.

Prediction of thermal cycling induced matrix cracking

NASA Technical Reports Server (NTRS)

Mcmanus, Hugh L.

1992-01-01

Thermal fatigue has been observed to cause matrix cracking in laminated composite materials. A method is presented to predict transverse matrix cracks in composite laminates subjected to cyclic thermal load. Shear lag stress approximations and a simple energy-based fracture criteria are used to predict crack densities as a function of temperature. Prediction of crack densities as a function of thermal cycling is accomplished by assuming that fatigue degrades the material's inherent resistance to cracking. The method is implemented as a computer program. A simple experiment provides data on progressive cracking of a laminate with decreasing temperature. Existing data on thermal fatigue is also used. Correlations of the analytical predictions to the data are very good. A parametric study using the analytical method is presented which provides insight into material behavior under cyclical thermal loads.

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

PubMed Central

Morales, Miguel A.; Pierleoni, Carlo; Schwegler, Eric; Ceperley, D. M.

2010-01-01

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the critical point of the transition at temperatures near 2,000 K and pressures near 120 GPa. Furthermore, we have determined the melting curve of molecular hydrogen up to pressures of 200 GPa, finding a reentrant melting line. The melting line crosses the metalization line at 700 K and 220 GPa using density functional energetics and at 550 K and 290 GPa using quantum Monte Carlo energetics. PMID:20566888

Temperature Structure of a Coronal Cavity

NASA Technical Reports Server (NTRS)

Kucera, T. A.; Gibson, S. E.; Schmit, D. J.

2011-01-01

we analyze the temperature structure of a coronal cavity observed in Aug. 2007. coronal cavities are long, low-density structures located over filament neutral lines and are often seen as dark elliptical features at the solar limb in white light, EUV and x-rays. when these structures erupt they form the cavity portions of CMEs. It is important to establish the temperature structure of cavities in order to understand the thermodynamics of cavities in relation to their three-dimensional magnetic structure. To analyze the temperature we compare temperature ratios of a series of iron lines observed by the Hinode/EUv Imaging spectrometer (EIS). We also use those lines to constrain a forward model of the emission from the cavity and streamer. The model assumes a coronal streamer with a tunnel-like cavity with elliptical cross-section and a Gaussian variation of height along the tunnel lenth. Temperature and density can be varied as a function of altitude both in the cavity and streamer. The general cavity morphology and the cavity and streamer density have already been modeled using data from STEREO's SECCHI/EUVI and Hinode/EIS (Gibson et al 2010 and Schmit & Gibson 2011).

Density-functional theory computer simulations of CZTS{sub 0.25}Se{sub 0.75} alloy phase diagrams

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

Chagarov, E.; Sardashti, K.; Kummel, A. C.

2016-08-14

Density-functional theory simulations of CZTS, CZTSe, and CZTS{sub 0.25}Se{sub 0.75} photovoltaic compounds have been performed to investigate the stability of the CZTS{sub 0.25}Se{sub 0.75} alloy vs. decomposition into CZTS, CZTSe, and other secondary compounds. The Gibbs energy for vibrational contributions was estimated by calculating phonon spectra and thermodynamic properties at finite temperatures. It was demonstrated that the CZTS{sub 0.25}Se{sub 0.75} alloy is stabilized not by enthalpy of formation but primarily by the mixing contributions to the Gibbs energy. The Gibbs energy gains/losses for several decomposition reactions were calculated as a function of temperature with/without intermixing and vibration contributions to themore » Gibbs energy. A set of phase diagrams was built in the multidimensional space of chemical potentials at 300 K and 900 K temperatures to demonstrate alloy stability and boundary compounds at various chemical conditions. It demonstrated for CZTS{sub 0.25}Se{sub 0.75} that the chemical potentials for stability differ between typical processing temperature (∼900 K) and operating temperature (300 K). This implies that as cooling progresses, the flux/concentration of S should be increased in MBE growth to maintain the CZTS{sub 0.25}Se{sub 0.75} in a thermodynamically stable state to minimize phase decomposition.« less

Information measures for a local quantum phase transition: Lattice fermions in a one-dimensional harmonic trap

NASA Astrophysics Data System (ADS)

Zhang, Yicheng; Vidmar, Lev; Rigol, Marcos

2018-02-01

We use quantum information measures to study the local quantum phase transition that occurs for trapped spinless fermions in one-dimensional lattices. We focus on the case of a harmonic confinement. The transition occurs upon increasing the characteristic density and results in the formation of a band-insulating domain in the center of the trap. We show that the ground-state bipartite entanglement entropy can be used as an order parameter to characterize this local quantum phase transition. We also study excited eigenstates by calculating the average von Neumann and second Renyi eigenstate entanglement entropies, and compare the results with the thermodynamic entropy and the mutual information of thermal states at the same energy density. While at low temperatures we observe a linear increase of the thermodynamic entropy with temperature at all characteristic densities, the average eigenstate entanglement entropies exhibit a strikingly different behavior as functions of temperature below and above the transition. They are linear in temperature below the transition but exhibit activated behavior above it. Hence, at nonvanishing energy densities above the ground state, the average eigenstate entanglement entropies carry fingerprints of the local quantum phase transition.

Thermal Performance of Cryogenic Multilayer Insulation at Various Layer Spacings

NASA Technical Reports Server (NTRS)

Johnson, Wesley Louis

2010-01-01

Multilayer insulation (MLI) has been shown to be the best performing cryogenic insulation system at high vacuum (less that 10 (exp 3) torr), and is widely used on spaceflight vehicles. Over the past 50 years, many investigations into MLI have yielded a general understanding of the many variables that are associated with MLI. MLI has been shown to be a function of variables such as warm boundary temperature, the number of reflector layers, and the spacer material in between reflectors, the interstitial gas pressure and the interstitial gas. Since the conduction between reflectors increases with the thickness of the spacer material, yet the radiation heat transfer is inversely proportional to the number of layers, it stands to reason that the thermal performance of MLI is a function of the number of layers per thickness, or layer density. Empirical equations that were derived based on some of the early tests showed that the conduction term was proportional to the layer density to a power. This power depended on the material combination and was determined by empirical test data. Many authors have graphically shown such optimal layer density, but none have provided any data at such low densities, or any method of determining this density. Keller, Cunnington, and Glassford showed MLI thermal performance as a function of layer density of high layer densities, but they didn't show a minimal layer density or any data below the supposed optimal layer density. However, it was recently discovered that by manipulating the derived empirical equations and taking a derivative with respect to layer density yields a solution for on optimal layer density. Various manufacturers have begun manufacturing MLI at densities below the optimal density. They began this based on the theory that increasing the distance between layers lowered the conductive heat transfer and they had no limitations on volume. By modifying the circumference of these blankets, the layer density can easily be varied. The simplest method of determining the thermal performance of MLI at cryogenic temperature is by boil-off calorimetry. Several blankets were procured and tested at various layer densities at the Cryogenics Test Laboratory at Kennedy Space Center. The densities that the blankets were tested over covered a wide range of layer densities including the analytical minimum. Several of the blankets were tested at the same insulation thickness while changing the layer density (thus a different number of reflector layers). Optimizing the layer density of multilayer insulation systems for heat transfer would remove a layer density from the complex method of designing such insulation systems. Additional testing was performed at various warm boundary temperatures and pressures. The testing and analysis was performed to simplify the analysis of cryogenic thermal insulation systems. This research was funded by the National Aeronautics and Space Administration's Exploration Technology Development Program's Cryogenic Fluid Management Project

Modified free volume theory of self-diffusion and molecular theory of shear viscosity of liquid carbon dioxide.

PubMed

Nasrabad, Afshin Eskandari; Laghaei, Rozita; Eu, Byung Chan

2005-04-28

In previous work on the density fluctuation theory of transport coefficients of liquids, it was necessary to use empirical self-diffusion coefficients to calculate the transport coefficients (e.g., shear viscosity of carbon dioxide). In this work, the necessity of empirical input of the self-diffusion coefficients in the calculation of shear viscosity is removed, and the theory is thus made a self-contained molecular theory of transport coefficients of liquids, albeit it contains an empirical parameter in the subcritical regime. The required self-diffusion coefficients of liquid carbon dioxide are calculated by using the modified free volume theory for which the generic van der Waals equation of state and Monte Carlo simulations are combined to accurately compute the mean free volume by means of statistical mechanics. They have been computed as a function of density along four different isotherms and isobars. A Lennard-Jones site-site interaction potential was used to model the molecular carbon dioxide interaction. The density and temperature dependence of the theoretical self-diffusion coefficients are shown to be in excellent agreement with experimental data when the minimum critical free volume is identified with the molecular volume. The self-diffusion coefficients thus computed are then used to compute the density and temperature dependence of the shear viscosity of liquid carbon dioxide by employing the density fluctuation theory formula for shear viscosity as reported in an earlier paper (J. Chem. Phys. 2000, 112, 7118). The theoretical shear viscosity is shown to be robust and yields excellent density and temperature dependence for carbon dioxide. The pair correlation function appearing in the theory has been computed by Monte Carlo simulations.

Alternative dimensional reduction via the density matrix

NASA Astrophysics Data System (ADS)

de Carvalho, C. A.; Cornwall, J. M.; da Silva, A. J.

2001-07-01

We give graphical rules, based on earlier work for the functional Schrödinger equation, for constructing the density matrix for scalar and gauge fields in equilibrium at finite temperature T. More useful is a dimensionally reduced effective action (DREA) constructed from the density matrix by further functional integration over the arguments of the density matrix coupled to a source. The DREA is an effective action in one less dimension which may be computed order by order in perturbation theory or by dressed-loop expansions; it encodes all thermal matrix elements. We term the DREA procedure alternative dimensional reduction, to distinguish it from the conventional dimensionally reduced field theory (DRFT) which applies at infinite T. The DREA is useful because it gives a dimensionally reduced theory usable at any T including infinity, where it yields the DRFT, and because it does not and cannot have certain spurious infinities which sometimes occur in the density matrix itself or the conventional DRFT; these come from ln T factors at infinite temperature. The DREA can be constructed to all orders (in principle) and the only regularizations needed are those which control the ultraviolet behavior of the zero-T theory. An example of spurious divergences in the DRFT occurs in d=2+1φ4 theory dimensionally reduced to d=2. We study this theory and show that the rules for the DREA replace these ``wrong'' divergences in physical parameters by calculable powers of ln T; we also compute the phase transition temperature of this φ4 theory in one-loop order. Our density-matrix construction is equivalent to a construction of the Landau-Ginzburg ``coarse-grained free energy'' from a microscopic Hamiltonian.

First-Principles Equation of State and Shock Compression of Warm Dense Aluminum and Hydrocarbons

NASA Astrophysics Data System (ADS)

Driver, Kevin; Soubiran, Francois; Zhang, Shuai; Militzer, Burkhard

2017-10-01

Theoretical studies of warm dense plasmas are a key component of progress in fusion science, defense science, and astrophysics programs. Path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD), two state-of-the-art, first-principles, electronic-structure simulation methods, provide a consistent description of plasmas over a wide range of density and temperature conditions. Here, we combine high-temperature PIMC data with lower-temperature DFT-MD data to compute coherent equations of state (EOS) for aluminum and hydrocarbon plasmas. Subsequently, we derive shock Hugoniot curves from these EOSs and extract the temperature-density evolution of plasma structure and ionization behavior from pair-correlation function analyses. Since PIMC and DFT-MD accurately treat effects of atomic shell structure, we find compression maxima along Hugoniot curves attributed to K-shell and L-shell ionization, which provide a benchmark for widely-used EOS tables, such as SESAME and LEOS, and more efficient models. LLNL-ABS-734424. Funding provided by the DOE (DE-SC0010517) and in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Computational resources provided by Blue Waters (NSF ACI1640776) and NERSC. K. Driver's and S. Zhang's current address is Lawrence Livermore Natl. Lab, Livermore, CA, 94550, USA.

SEAWAT Version 4: A Computer Program for Simulation of Multi-Species Solute and Heat Transport

USGS Publications Warehouse

Langevin, Christian D.; Thorne, Daniel T.; Dausman, Alyssa M.; Sukop, Michael C.; Guo, Weixing

2008-01-01

The SEAWAT program is a coupled version of MODFLOW and MT3DMS designed to simulate three-dimensional, variable-density, saturated ground-water flow. Flexible equations were added to the program to allow fluid density to be calculated as a function of one or more MT3DMS species. Fluid density may also be calculated as a function of fluid pressure. The effect of fluid viscosity variations on ground-water flow was included as an option. Fluid viscosity can be calculated as a function of one or more MT3DMS species, and the program includes additional functions for representing the dependence on temperature. Although MT3DMS and SEAWAT are not explicitly designed to simulate heat transport, temperature can be simulated as one of the species by entering appropriate transport coefficients. For example, the process of heat conduction is mathematically analogous to Fickian diffusion. Heat conduction can be represented in SEAWAT by assigning a thermal diffusivity for the temperature species (instead of a molecular diffusion coefficient for a solute species). Heat exchange with the solid matrix can be treated in a similar manner by using the mathematically equivalent process of solute sorption. By combining flexible equations for fluid density and viscosity with multi-species transport, SEAWAT Version 4 represents variable-density ground-water flow coupled with multi-species solute and heat transport. SEAWAT Version 4 is based on MODFLOW-2000 and MT3DMS and retains all of the functionality of SEAWAT-2000. SEAWAT Version 4 also supports new simulation options for coupling flow and transport, and for representing constant-head boundaries. In previous versions of SEAWAT, the flow equation was solved for every transport timestep, regardless of whether or not there was a large change in fluid density. A new option was implemented in SEAWAT Version 4 that allows users to control how often the flow field is updated. New options were also implemented for representing constant-head boundaries with the Time-Variant Constant-Head (CHD) Package. These options allow for increased flexibility when using CHD flow boundaries with the zero-dispersive flux solute boundaries implemented by MT3DMS at constant-head cells. This report contains revised input instructions for the MT3DMS Dispersion (DSP) Package, Variable-Density Flow (VDF) Package, Viscosity (VSC) Package, and CHD Package. The report concludes with seven cases of an example problem designed to highlight many of the new features.

Enhancement of the Triple Alpha Rate in a Hot Dense Medium

NASA Astrophysics Data System (ADS)

Beard, Mary; Austin, Sam M.; Cyburt, Richard

2017-09-01

In a sufficiently hot and dense astrophysical environment the rate of the triple-alpha (3 α ) reaction can increase greatly over the value appropriate for helium burning stars owing to hadronically induced deexcitation of the Hoyle state. In this Letter we use a statistical model to evaluate the enhancement as a function of temperature and density. For a density of 106 g cm-3 enhancements can exceed a factor of 100. In high temperature or density situations, the enhanced 3 α rate is a better estimate of this rate and should be used in these circumstances. We then examine the effect of these enhancements on production of 12C in the neutrino wind following a supernova explosion and in an x-ray burster.

Measurements of Ionospheric Density, Temperature, and Spacecraft Charging in a Space Weather Constellation

NASA Astrophysics Data System (ADS)

Balthazor, R. L.; McHarg, M. G.; Wilson, G.

2016-12-01

The Integrated Miniaturized Electrostatic Analyzer (IMESA) is a space weather sensor developed by the United States Air Force Academy and integrated and flown by the DoD's Space Test Program. IMESA records plasma spectrograms from which can be derived plasma density, temperature, and spacecraft frame charging. Results from IMESA currently orbiting on STPSat-3 are presented, showing frame charging effects dependent on a complex function of the number of solar panel cell strings switched in, solar panel current, and plasma density. IMESA will fly on four more satellites launching in the next two calendar years, enabling an undergraduate DoD space weather constellation in Low Earth Orbit that has the ability to significantly improve space weather forecasting capabilities using assimilative forecast models.

Plane wave density functional molecular dynamics study of exothermic reactions of Al/CuO thermites

NASA Astrophysics Data System (ADS)

Oloriegbe, Suleiman; Sewell, Thomas; Chen, Zhen; Jiang, Shan; Gan, Yong

2014-03-01

Exothermic reactions between nanosize aluminum (Al) and copper oxide (CuO) structures are of current interest because of their high reaction enthalpy and energy density which exceed those of traditional monomolecular energetic compounds such as TNT, RDX, and HMX. In this work, molecular dynamics simulations with forces obtained from plane wave density functional theory are used to investigate the atomic-scale and electronic processes that occur during the fast thermite reactions between Al and CuO nanostructures under adiabatic conditions. Aluminum surfaces in contact with O-exposed and Cu-exposed CuO surfaces are studied. Starting from initial temperature T = 800 K, we have observed: faster chemical reaction at the oxygen-rich interface during the initial 0.5 ps, linear temperature rise, and fast oxygen diffusion into the Al region with the rate 1.87 X 10-3 cm2/s. The density-derived electrostatic and chemical method is used to evaluate the net atomic charges and charge transfer during the important redox processes. High charge density around the oxygen-exposed interface may be responsible for the faster initial reactions at that interface. The overall reaction rate, determined using the time evolution of Cu-O charge orbital overlap population, is approximately first order.

Method of altering the effective bulk density of solid material and the resulting product

DOEpatents

Kool, Lawrence B.; Nolen, Robert L.; Solomon, David E.

1983-01-01

A method of adjustably tailoring the effective bulk density of a solid material in which a mixture comprising the solid material, a film-forming polymer and a volatile solvent are sprayed into a drying chamber such that the solvent evaporates and the polymer dries into hollow shells having the solid material captured within the shell walls. Shell density may be varied as a function of solid/polymer concentration, droplet size and drying temperature.

Thermal Hotspots in CPU Die and It's Future Architecture

NASA Astrophysics Data System (ADS)

Wang, Jian; Hu, Fu-Yuan

Owing to the increasing core frequency and chip integration and the limited die dimension, the power densities in CPU chip have been increasing fastly. The high temperature on chip resulted by power densities threats the processor's performance and chip's reliability. This paper analyzed the thermal hotspots in die and their properties. A new architecture of function units in die - - hot units distributed architecture is suggested to cope with the problems of high power densities for future processor chip.

The second peak effect and vortex pinning mechanisms in Ba(Fe,Ni)2As2 superconductors

NASA Astrophysics Data System (ADS)

Ghorbani, S. R.; Arabi, H.; Wang, X. L.

2017-09-01

Vortex pinning mechanisms have been studied systematically in BaFe1.9Ni0.1As2 single crystal as a function of temperature and magnetic field. The obtained shielding current density, Js, showed a second peak in the intermediate magnetic field range at high temperatures. The temperature dependence of the shielding current density, Js(T), was analysed within the collective pinning model at different magnetic fields. It was found that the second peak reflects the coexistence of both δl pinning, reflecting spatial variation in the mean free path (l), and δTc pinning, reflecting spatial variation in the superconducting critical temperature (Tc) at low temperature and low magnetic fields in BaFe1.9Ni0.1As2 single crystal. The results clearly show that pinning mechanism effects are strongly temperature and magnetic field dependent, and the second peak effect is more powerful at higher temperatures and magnetic fields. It was also found that the magnetic field mainly controls the pinning mechanism effect.

Thermodynamic properties of OsB under high temperature and high pressure

NASA Astrophysics Data System (ADS)

Chen, Hai-Hua; Li, Zuo; Cheng, Yan; Bi, Yan; Cai, Ling-Cang

2011-09-01

The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10 -5 1/K and 2.01×10 -5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.

Probabilistic Modeling of High-Temperature Material Properties of a 5-Harness 0/90 Sylramic Fiber/ CVI-SiC/ MI-SiC Woven Composite

NASA Technical Reports Server (NTRS)

Nagpal, Vinod K.; Tong, Michael; Murthy, P. L. N.; Mital, Subodh

1998-01-01

An integrated probabilistic approach has been developed to assess composites for high temperature applications. This approach was used to determine thermal and mechanical properties and their probabilistic distributions of a 5-harness 0/90 Sylramic fiber/CVI-SiC/Mi-SiC woven Ceramic Matrix Composite (CMC) at high temperatures. The purpose of developing this approach was to generate quantitative probabilistic information on this CMC to help complete the evaluation for its potential application for HSCT combustor liner. This approach quantified the influences of uncertainties inherent in constituent properties called primitive variables on selected key response variables of the CMC at 2200 F. The quantitative information is presented in the form of Cumulative Density Functions (CDFs). Probability Density Functions (PDFS) and primitive variable sensitivities on response. Results indicate that the scatters in response variables were reduced by 30-50% when the uncertainties in the primitive variables, which showed the most influence, were reduced by 50%.

X-ray detection with zinc-blende (cubic) GaN Schottky diodes

NASA Astrophysics Data System (ADS)

Gohil, T.; Whale, J.; Lioliou, G.; Novikov, S. V.; Foxon, C. T.; Kent, A. J.; Barnett, A. M.

2016-07-01

The room temperature X-ray responses as functions of time of two n type cubic GaN Schottky diodes (200 μm and 400 μm diameters) are reported. The current densities as functions of time for both diodes showed fast turn-on transients and increases in current density when illuminated with X-ray photons of energy up to 35 keV. The diodes were also electrically characterized: capacitance, implied depletion width and dark current measurements as functions of applied bias at room temperature are presented. At -5 V reverse bias, the capacitances of the diodes were measured to be (84.05 ± 0.01) pF and (121.67 ± 0.02) pF, respectively. At -5 V reverse bias, the dark current densities of the diodes were measured to be (347.2 ± 0.4) mA cm-2 and (189.0 ± 0.2) mA cm-2, respectively. The Schottky barrier heights of the devices (0.52 ± 0.07) eV and (0.63 ± 0.09) eV, respectively, were extracted from the forward dark current characteristics.

Density functional theory investigation of the LiIn 1-xGa xSe 2 solid solution

DOE PAGES

Wiggins, Brenden; Batista, Enrique; Burger, Arnold; ...

2016-06-07

Here, the electronic structure and optical properties of the LiIn 1-xGa xSe 2 (x=0, 0.25, 0.5, 0.75, 1) solid solution were studied by density functional theory (DFT) with pure functionals. The exchange-correlation is treated within the local density approximation (LDA) and generalized-gradient approximation (GGA). The electronic structures for each respective compound are discussed in detail. Calculations reveal that gallium incorporation can be used to tune the optical-electrical properties of the solid solution and correlates with the lattice parameter. The band gap trend of the LiIn 1-xGa xSe 2 system follows a nonlinear behavior between the LiInSe 2 and LiGaSe 2more » ternary boundaries. The bowing parameter is estimated to be on the order of 0.1- 0.3 eV at the point. Low-temperature optical absorption revealed a 30% change in the temperature dependence of the band gap for the intermediate compound LiIn 0.6Ga 0.4Se 2 compared to ternary boundaries and suggests the heat capacity to be another control element through strain.« less

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

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

Kudryashov, N. A.; Kutukov, A. A.; Mazur, E. A., E-mail: EAMazur@mephi.ru

2017-01-15

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T{sub c} in the SH{sub 3} phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized bymore » the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH{sub 3} phase has been obtained. The value of T{sub c} ≈ 177 K in the SH{sub 3} phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.« less

Density functional theory and experimental study of the electronic structure and transport properties of La, V, Nb, and Ta doped SrTiO3

NASA Astrophysics Data System (ADS)

Baniecki, J. D.; Ishii, M.; Aso, H.; Kurihara, K.; Ricinschi, Dan

2013-01-01

The electronic structure and transport properties of donor doped SrTiO3 are studied using density functional theory with spin-orbit coupling and conductivity, Hall, and Seebeck effect measurements over a wide temperature range (100 K to 600 K). Split-off energies ΔSO are tunable through the dopant SO interaction strength and concentration varying from 28.1 meV for pure STO to 70.93 meV for SrTi0.5Nb0.5O3. At lower carrier concentrations and temperatures, SO coupling has a marked effect on both the filling dependence of the density-of-states mass as well as the temperature dependence of the Seebeck coefficient, with quantitative theoretical predictions based on DFT calculations that include the SO interaction in closer agreement to the experimental data. Moreover, the results suggest that the predictive power of the current theory is not unlimited, with less accuracy for the calculated S predicting the magnitude of the experimental S data at lower dopant concentrations than for degenerately doped systems. A concentration dependent mass enhancement of ˜2-5, relative to the density-of-states mass in the local density approximation, possibly due to the influence of electronic screening of the electron-phonon interaction, would bring the theoretical S in accord with the experimental S data. This additional carrier-dependent enhancement mechanism for S may give an additional degree of freedom in terms of designing new higher efficiency thermoelectric energy materials.

Superfluid density and carrier concentration across a superconducting dome: The case of strontium titanate

NASA Astrophysics Data System (ADS)

Collignon, Clément; Fauqué, Benoît; Cavanna, Antonella; Gennser, Ulf; Mailly, Dominique; Behnia, Kamran

2017-12-01

We present a study of the lower critical field, Hc 1, of SrTi1 -xNbxO3 as a function of carrier concentration with the aim of quantifying the superfluid density. At low carrier concentration (i.e., the underdoped side), superfluid density and the carrier concentration in the normal state are equal within experimental margin. A significant deviation between the two numbers starts at optimal doping and gradually increases with doping. The inverse of the penetration depth and the critical temperature follow parallel evolutions as in the case of cuprate superconductors. In the overdoped regime, the zero-temperature superfluid density becomes much lower than the normal-state carrier density before vanishing all together. We show that the density mismatch and the clean-to-dirty crossover are concomitant. Our results imply that the discrepancy between normal and superconducting densities is expected whenever the superconducting gap becomes small enough to put the system in the dirty limit. A quantitative test of the dirty BCS theory is not straightforward, due to the multiplicity of the bands in superconducting strontium titanate.

Nucleation and growth of Ag on Sb-terminated Ge( 1 0 0 )

NASA Astrophysics Data System (ADS)

Chan, L. H.; Altman, E. I.

2002-06-01

The effect of Sb on Ag growth on Ge(1 0 0) was characterized using scanning tunneling microscopy, low energy electron diffraction, and Auger electron spectroscopy. Silver was found to immediately form three-dimensional clusters on the Sb-covered surface over the entire temperature range studied (320-570 K), thus the growth was Volmer-Weber. Regardless of the deposition conditions, there was no evidence that Sb segregated to the Ag surface, despite Sb having a lower surface tension than either Ag or Ge. The failure of Sb to segregate to the surface could be understood in terms of the much stronger interaction between Sb and Ge versus Ag and Ge creating a driving force to maintain an Sb-Ge interface. Silver nucleation on Sb/Ge(1 0 0) was characterized by measuring the Ag cluster density as a function of deposition rate. The results revealed that the cluster density was nearly independent of the deposition rate below 420 K, indicating that heterogeneous nucleation at defects in the Sb-terminated surface competed with homogeneous nucleation. At higher temperatures, the defects were less effective in trapping diffusing Ag atoms and the dependence of the cluster density on deposition rate suggested a critical size of at least two. For temperatures above 420 K, the Ag diffusion barrier plus the dissociation energy of the critical cluster was estimated by measuring the cluster density as a function of temperature; the results suggested a value of 0.84±0.1 eV which is significantly higher than values reported for Ag nucleation on Sb-free surfaces. In comparison to the bare Ge surface, Ag formed a higher density of smaller, lower clusters when Sb was present. Below 420 K the higher cluster density could be attributed to nucleation at defects in the Sb layer while at higher temperatures the high diffusion barrier restricted the cluster size and density. Although Sb does not act as a surfactant in this system since it does not continuously float to the surface and the growth is not layer-by-layer, adding Sb was found to be useful in limiting the Ag cluster size and height which led to smoother, more continuous Ag films and in preventing the formation of metastable Ag-Ge surface alloys.

μ SR and magnetometry study of superconducting 5% Pt-doped IrTe 2

DOE PAGES

Wilson, M. N.; Medina, T.; Munsie, T. J.; ...

2016-11-11

In this paper, we present magnetometry and muon spin rotation ( SR) measurements of the superconducting dichalcogenide Ir 0.95Pt 0.05Te 2. From both sets of measurements we calculate the penetration depth and thence superfluid density as a function of temperature. The temperature dependence of the superfluid densities from both sets of data indicate fully gapped superconductivity that can be fit to a conventional s-wave model and yield fitting parameters consistent with a BCS weak coupling superconductor. Finally, we therefore see no evidence for exotic superconductivity in Ir 0.95Pt 0.05Te 2.

SMM x ray polychromator

NASA Technical Reports Server (NTRS)

Saba, J. L. R.

1993-01-01

The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

SMM X ray polychromator

NASA Astrophysics Data System (ADS)

Saba, J. L. R.

1993-07-01

The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

μ SR and magnetometry study of superconducting 5% Pt-doped IrTe2

NASA Astrophysics Data System (ADS)

Wilson, M. N.; Medina, T.; Munsie, T. J.; Cheung, S. C.; Frandsen, B. A.; Liu, L.; Yan, J.; Mandrus, D.; Uemura, Y. J.; Luke, G. M.

2016-11-01

We present magnetometry and muon spin rotation (μ SR ) measurements of the superconducting dichalcogenide Ir0.95Pt0.05Te2 . From both sets of measurements, we calculate the penetration depth and thence superfluid density as a function of temperature. The temperature dependence of the superfluid densities from both sets of data indicate fully gapped superconductivity that can be fit to a conventional s -wave model and yield fitting parameters consistent with a BCS weak coupling superconductor. We therefore see no evidence for exotic superconductivity in Ir0.95Pt0.05Te2 .

Constraining the equation of state with identified particle spectra

NASA Astrophysics Data System (ADS)

Monnai, Akihiko; Ollitrault, Jean-Yves

2017-10-01

We show that in a central nucleus-nucleus collision, the variation of the mean transverse mass with the multiplicity is determined, up to a rescaling, by the variation of the energy over entropy ratio as a function of the entropy density, thus providing a direct link between experimental data and the equation of state. Each colliding energy thus probes the equation of state at an effective entropy density, whose approximate value is 19 fm-3 for Au+Au collisions at 200 GeV and 41 fm-3 for Pb+Pb collisions at 2.76 TeV, corresponding to temperatures of 227 and 279 MeV if the equation of state is taken from lattice calculations. The relative change of the mean transverse mass as a function of the colliding energy gives a direct measure of the pressure over energy density ratio P /ɛ , at the corresponding effective density. Using Relativistic Heavy Ion Collider (RHIC) and Large Hadron Collider (LHC) data, we obtain P /ɛ =0.21 ±0.10 , in agreement with the lattice value P /ɛ =0.23 in the corresponding temperature range. Measurements over a wide range of colliding energies using a single detector with good particle identification would help reduce the error.

Anopheles atroparvus density modeling using MODIS NDVI in a former malarious area in Portugal.

PubMed

Lourenço, Pedro M; Sousa, Carla A; Seixas, Júlia; Lopes, Pedro; Novo, Maria T; Almeida, A Paulo G

2011-12-01

Malaria is dependent on environmental factors and considered as potentially re-emerging in temperate regions. Remote sensing data have been used successfully for monitoring environmental conditions that influence the patterns of such arthropod vector-borne diseases. Anopheles atroparvus density data were collected from 2002 to 2005, on a bimonthly basis, at three sites in a former malarial area in Southern Portugal. The development of the Remote Vector Model (RVM) was based upon two main variables: temperature and the Normalized Differential Vegetation Index (NDVI) from the Moderate Resolution Imaging Spectroradiometer (MODIS) Terra satellite. Temperature influences the mosquito life cycle and affects its intra-annual prevalence, and MODIS NDVI was used as a proxy for suitable habitat conditions. Mosquito data were used for calibration and validation of the model. For areas with high mosquito density, the model validation demonstrated a Pearson correlation of 0.68 (p<0.05) and a modelling efficiency/Nash-Sutcliffe of 0.44 representing the model's ability to predict intra- and inter-annual vector density trends. RVM estimates the density of the former malarial vector An. atroparvus as a function of temperature and of MODIS NDVI. RVM is a satellite data-based assimilation algorithm that uses temperature fields to predict the intra- and inter-annual densities of this mosquito species using MODIS NDVI. RVM is a relevant tool for vector density estimation, contributing to the risk assessment of transmission of mosquito-borne diseases and can be part of the early warning system and contingency plans providing support to the decision making process of relevant authorities. © 2011 The Society for Vector Ecology.

Ceramic Ti—B Composites Synthesized by Combustion Followed by High-Temperature Deformation

PubMed Central

Bazhin, Pavel M.; Stolin, Alexander M.; Konstantinov, Alexander S.; Kostitsyna, Elena V.; Ignatov, Andrey S.

2016-01-01

Long compact cylindrical rods, which consist of a titanium monoboride-based TiB—30 wt % Ti ceramic composite material, are synthesized during combustion of the initial components (titanium, boron) followed by high-temperature deformation. High-temperature deformation is found to affect the orientation of the hardening titanium monoboride phase in the sample volume and the phase composition of the sample. The combustion temperature is studied as a function of the relative density of the initial workpiece under the experimental conditions. PMID:28774147

Ceramic Ti-B Composites Synthesized by Combustion Followed by High-Temperature Deformation.

PubMed

Bazhin, Pavel M; Stolin, Alexander M; Konstantinov, Alexander S; Kostitsyna, Elena V; Ignatov, Andrey S

2016-12-20

Long compact cylindrical rods, which consist of a titanium monoboride-based TiB-30 wt % Ti ceramic composite material, are synthesized during combustion of the initial components (titanium, boron) followed by high-temperature deformation. High-temperature deformation is found to affect the orientation of the hardening titanium monoboride phase in the sample volume and the phase composition of the sample. The combustion temperature is studied as a function of the relative density of the initial workpiece under the experimental conditions.

Temperature and field dependence of critical currents in V/sub 3/Ga wire produced by the MJR technique

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

Francavilla, T.L.; Gubser, D.U.; Pande, C.S.

1985-03-01

The temperature dependence of V/sub 3/Ga multifilamentary wire produced by the modified jelly roll technique is reported as a function of applied magnetic field in the range 10K - 14K and 0-13T. Parameters which relate J /SUB c/ to H at 4.2K were found to apply at these temperatures and fields. The form of the temperature dependence of the critical current density is compared with theory.

An ab-initio investigation on SrLa intermetallic compound

NASA Astrophysics Data System (ADS)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-05-01

The electronic, elastic and thermodynamic property of CsCl-type SrLa are investigated through density functional theory. The energy-volume relation for this compound has been obtained. The band structure, density of states and charge density in (110) plane are also examined. The elastic constants (C11, C12 and C44) of SrLa is computed, then, using these elastic constants, the bulk moduli, shear moduli, Young's moduli and Poisson's ratio are also derived. The calculated results showed that CsCl-type SrLa is ductile at ambient conditions. The thermodynamic quantities such as free energy, entropy and heat capacity as a function of temperature are estimated and the results obtained are discussed.

On the GIBBS thermodynamic potential of seawater

NASA Astrophysics Data System (ADS)

Feistel, Rainer; Hagen, Eberhard

Free Enthalpy, the GIBBS thermodynamic potential G(S,t,p) of seawater, has been recomputed including the sound speed equation of DEL GROSSO (1974), temperatures of maximum density (TMD) of CALDWELL (1978), freezing point depression measurements of DOHERTY and KESTER (1974), rederived limiting laws and ice properties, and an extended set of dilution heat data of BROMLEY (1968) and MILLERO, HANSEN and HOFF (1973). As a new reference state, the standard ocean state has been chosen. The resulting average deviations are 0.0006 kg m -3 for pure water density at 1 atm, 0.002 kg m -3 for seawater density at 1 atm, 0.02 m/s for sound speed, 0.01 J kgK -1 for heat capacity at 1 atm, 0.4 kJ kg -1 for dilution heats, 0.002°C for freezing points, and 0.04°C for TMDs. Resulting pressure-dependent freezing points are in good agreement with experiments and UNESCO (1978) formulas. Enthalpy as thermodynamic potential has been explicitly determined for easy computation of potential temperature, potential density, and sound speed. All functions are expressed in the new International Temperature Scale ITS-90.

X-ray imaging spectroscopic diagnostics on Nike

NASA Astrophysics Data System (ADS)

Aglitskiy, Y.; Karasik, M.; Serlin, V.; Weaver, J. L.; Oh, J.; Obenschain, S. P.; Ralchenko, Yu.

2017-10-01

Electron temperature and density diagnostics of the laser plasma produced within the focal spot of the NRL's Nike laser are being explored with the help of X-ray imaging spectroscopy. Spectra of He-like and H-like ions were taken by Nike focusing spectrometers in a range of lower (1.8 kev, Si XIV) and higher (6.7 kev, Fe XXV) x-ray energies. Data that were obtained with spatial resolution were translated into the temperature and density as functions of distance from the target. As an example electron density was determined from He-like satellites to Ly-alpha in Si XIV. The dielectronic satellites with intensity ratios that are sensitive to collisional transfer of population between different triplet groups of double-excited states 2l2l' in Si XIII were observed with high spatial and spectral resolution Lineouts taken at different axial distances from the planar Si target show changing spectral shapes due to the different electron densities as determined by supporting non-LTE simulations. These shapes are relatively insensitive to the plasma temperature which was measured using different spectral lines. This work was supported by the US DOE/NNSA.

Germanium multiphase equation of state

DOE PAGES

Crockett, Scott D.; Lorenzi-Venneri, Giulia De; Kress, Joel D.; ...

2014-05-07

A new SESAME multiphase germanium equation of state (EOS) has been developed using the best available experimental data and density functional theory (DFT) calculations. The equilibrium EOS includes the Ge I (diamond), the Ge II (β-Sn) and the liquid phases. The foundation of the EOS is based on density functional theory calculations which are used to determine the cold curve and the Debye temperature. Results are compared to Hugoniot data through the solid-solid and solid-liquid transitions. We propose some experiments to better understand the dynamics of this element

Characterization of hot dense plasma with plasma parameters

NASA Astrophysics Data System (ADS)

Singh, Narendra; Goyal, Arun; Chaurasia, S.

2018-05-01

Characterization of hot dense plasma (HDP) with its parameters temperature, electron density, skin depth, plasma frequency is demonstrated in this work. The dependence of HDP parameters on temperature and electron density is discussed. The ratio of the intensities of spectral lines within HDP is calculated as a function of electron temperature. The condition of weakly coupled for HDP is verified by calculating coupling constant. Additionally, atomic data such as transition wavelength, excitation energies, line strength, etc. are obtained for Be-like ions on the basis of MCDHF method. In atomic data calculations configuration interaction and relativistic effects QED and Breit corrections are newly included for HDP characterization and this is first result of HDP parameters from extreme ultraviolet (EUV) radiations.

Phonons and elasticity of cementite through the Curie temperature

NASA Astrophysics Data System (ADS)

Mauger, L.; Herriman, J. E.; Hellman, O.; Tracy, S. J.; Lucas, M. S.; Muñoz, J. A.; Xiao, Yuming; Li, J.; Fultz, B.

2017-01-01

Phonon partial densities of states (pDOS) of Fe573C were measured from cryogenic temperatures through the Curie transition at 460 K using nuclear resonant inelastic x-ray scattering. The cementite pDOS reveal that low-energy acoustic phonons shift to higher energies (stiffen) with temperature before the magnetic transition. This unexpected stiffening suggests strongly nonharmonic vibrational behavior that impacts the thermodynamics and elastic properties of cementite. Density functional theory calculations reproduced the anomalous stiffening observed experimentally in cementite by accounting for phonon-phonon interactions at finite temperatures. The calculations show that the low-energy acoustic phonon branches with polarizations along the [010] direction are largely responsible for the anomalous thermal stiffening. The effect was further localized to the motions of the FeII site within the orthorhombic structure, which participates disproportionately in the anomalous phonon stiffening.

Air density dependence of the soft X-ray PTW 34013 ionization chamber.

PubMed

Torres Del Río, Julia; Forastero, Cristina; Tornero-López, Ana M; López, Jesús J; Guirado, Damián; Perez-Calatayud, José; Lallena, Antonio M

2018-02-01

We studied the dependence on air density of the response of the PTW 34013 ionization chamber, recently upgraded for dosimetry control of low energy X-ray beams. Measurements were performed by changing the pressure conditions inside a pressure chamber. The behavior of the measurements against the air density inside this chamber was analyzed. X-ray beams generated with 50, 70, 100, 150 and 200 kVp and the two electrometer polarities were considered. For all beams studied, measurements corrected with the conventional temperature and pressure factor showed a residual dependence on the air density that was described with a linear function of the air density. For the 50 and 70 kVp beams, corrected measurements remained ∼1% smaller than the value found at standard pressure/temperature conditions, for both electrometer polarities and for the air density range typical in clinical conditions. For air densities smaller than the standard one, measurements found for 100, 150 and 200 kVp beams were below or above the value found at standard pressure and temperature when the negative or positive electrometer polarities were used, respectively. The differences with the measurements at standard conditions were less than 1% for the 100 kVp beam and below 4% for the other two beams. The PTW 34013 ionization chamber showed a dependence on the air density that is not properly described with the usual temperature and pressure correction factor. This residual dependence is negligible for low energy beams, for which this chamber is recommended, but is more substantial for beams with energy above 80 kVp. Copyright © 2018 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Viscosity, density, and thermal conductivity of aluminum oxide and zinc oxide nanolubricants

PubMed Central

Kedzierski, M.A.; Brignoli, R.; Quine, K.T.; Brown, J.S.

2017-01-01

This paper presents liquid kinematic viscosity, density, and thermal conductivity measurements of eleven different synthetic polyolester-based nanoparticle nanolubricants (dispersions) at atmospheric pressure over the temperature range 288 K to 318 K. Aluminum oxide (Al2O3) and zinc oxide (ZnO) nanoparticles with nominal diameters of 127 nm and 135 nm, respectively, were investigated. A good dispersion of the spherical and non-spherical nanoparticles in the lubricant was maintained with a surfactant. Viscosity, density, and thermal conductivity measurements were made for the neat lubricant along with eleven nanolubricants with differing nanoparticle and surfactant mass fractions. Existing models were used to predict kinematic viscosity (±20%), thermal conductivity (±1%), and specific volume (±6%) of the nanolubricant as a function of temperature, nanoparticle mass fraction, surfactant mass fraction, and nanoparticle diameter. The liquid viscosity, density and thermal conductivity were shown to increase with respect to increasing nanoparticle mass fraction. PMID:28736463

Oblique transport of gyrotactic microorganisms and bioconvection nanoparticles with convective mass flux

NASA Astrophysics Data System (ADS)

Iqbal, Z.; Mehmood, Zaffar; Maraj, E. N.

2017-04-01

The present study deals with examination of steady two dimensional nanofluid containing both nanoparticles and gyrotactic microorganisms. Moreover the study comprises stagnation point flow of an obliquely striking nanofluid. The governing partial differential equations are complex and highly non-linear in nature. These are converted into system of ordinary differential equations using suitable transformations. The system is then solved numerically using shooting technique with Runge - Kutta Fehlberg method of order 5. Further, effect of different physical parameters on velocity f ‧ (η) , temperature θ (η) , density of motile microorganisms w (η) and concentration ϕ (η) along with skin friction coefficient Cf, local Nusselt Nux, Sherwood Shx and density of motile microorganism Nnx numbers have been discussed through graphs and tables. Results depict that temperature, concentration, density of motile microorganisms and local Nusselt number are increasing functions of thermophoresis parameter Nt. Whereas Nt contributes in lessening Sherwood and local density numbers.

Equation of state and electron localisation in fcc lithium

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

Frost, Mungo; Levitan, Abraham L.; Sun, Peihao

We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.

Equation of state and electron localisation in fcc lithium

DOE PAGES

Frost, Mungo; Levitan, Abraham L.; Sun, Peihao; ...

2018-02-14

We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.

The Effects of Core Composition on Iron Isotope Fractionation During Planetary Differentiation

NASA Astrophysics Data System (ADS)

Elardo, S. M.; Shahar, A.; Caracas, R.; Mock, T. D.; Sio, C. K. I.

2018-05-01

High pressure and temperature isotope exchange experiments and density functional theory calculations show how the composition of planetary cores affects the fractionation of iron isotopes during planetary differentiation.

Density functional theory calculations of continuum lowering in strongly coupled plasmas.

PubMed

Vinko, S M; Ciricosta, O; Wark, J S

2014-03-24

An accurate description of the ionization potential depression of ions in plasmas due to their interaction with the environment is a fundamental problem in plasma physics, playing a key role in determining the ionization balance, charge state distribution, opacity and plasma equation of state. Here we present a method to study the structure and position of the continuum of highly ionized dense plasmas using finite-temperature density functional theory in combination with excited-state projector augmented-wave potentials. The method is applied to aluminium plasmas created by intense X-ray irradiation, and shows excellent agreement with recently obtained experimental results. We find that the continuum lowering for ions in dense plasmas at intermediate temperatures is larger than predicted by standard plasma models and explain this effect through the electronic structure of the valence states in these strong-coupling conditions.

Atomic structure of self-organizing iridium induced nanowires on Ge(001)

NASA Astrophysics Data System (ADS)

Kabanov, N. S.; Heimbuch, R.; Zandvliet, H. J. W.; Saletsky, A. M.; Klavsyuk, A. L.

2017-05-01

The atomic structure of self-organizing iridium (Ir) induced nanowires on Ge(001) is studied by density functional theory (DFT) calculations and variable-temperature scanning tunneling microscopy. The Ir induced nanowires are aligned in a direction perpendicular to the Ge(001) substrate dimer rows, have a width of two atoms and are completely kink-less. Density functional theory calculations show that the Ir atoms prefer to dive into the Ge(001) substrate and push up the neighboring Ge substrate atoms. The nanowires are composed of Ge atoms and not Ir atoms as previously assumed. The regions in the vicinity of the nanowires are very dynamic, even at temperatures as low as 77 K. Time-resolved scanning tunneling microscopy measurements reveal that this dynamics is caused by buckled Ge substrate dimers that flip back and forth between their two buckled configurations.

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

DOE PAGES

Lian, Cheng; Univ. of California, Riverside, CA; Zhao, Shuangliang; ...

2016-11-29

Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this paper, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the durationmore » of charging. Finally and furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.« less

Temperature as a third dimension in column-density mapping of dusty astrophysical structures associated with star formation

NASA Astrophysics Data System (ADS)

Marsh, K. A.; Whitworth, A. P.; Lomax, O.

2015-12-01

We present point process mapping (PPMAP), a Bayesian procedure that uses images of dust continuum emission at multiple wavelengths to produce resolution-enhanced image cubes of differential column density as a function of dust temperature and position. PPMAP is based on the generic `point process formalism, whereby the system of interest (in this case, a dusty astrophysical structure such as a filament or pre-stellar core) is represented by a collection of points in a suitably defined state space. It can be applied to a variety of observational data, such as Herschel images, provided only that the image intensity is delivered by optically thin dust in thermal equilibrium. PPMAP takes full account of the instrumental point-spread functions and does not require all images to be degraded to the same resolution. We present the results of testing using simulated data for a pre-stellar core and a fractal turbulent cloud, and demonstrate its performance with real data from the Herschel infrared Galactic Plane Survey (Hi-GAL). Specifically, we analyse observations of a large filamentary structure in the CMa OB1 giant molecular cloud. Histograms of differential column density indicate that the warm material (T ≳ 13 K) is distributed lognormally, consistent with turbulence, but the column densities of the cooler material are distributed as a high-density tail, consistent with the effects of self-gravity. The results illustrate the potential of PPMAP to aid in distinguishing between different physical components along the line of sight in star-forming clouds, and aid the interpretation of the associated Probability distribution functions (PDFs) of column density.

Effect of Temperature on Formation and Stability of Shallow Trap at a Dielectric Interface of the Multilayer

NASA Astrophysics Data System (ADS)

Rogti, F.

2015-12-01

Space-charge behavior at dielectric interfaces in multilayer low-density polyethylene (LDPE) and fluorinated ethylene propylene (FEP) subjected to a direct-current (DC) field has been investigated as a function of temperature using the pulsed electroacoustic technique. A sandwich structure constituted by two nonidentical LDPE/FEP dielectric films was used to study the charging propensity of electrode/dielectric and dielectric/dielectric interfaces. The time dependence of the space-charge distribution was subsequently recorded at four temperatures, 20°C, 25°C, 40°C, and 60°C, under field (polarization) and short-circuit (depolarization) conditions. The experimental results demonstrate that temperature plays a significant role in the space-charge dynamics at the dielectric interface. It affects the charge injection, increases the charge mobility and electrical conductivity, and increases the density of shallow traps and trap filling. It is found that traps formed during polarization at high temperature do not remain stable after complete discharge of the multidielectric structure and when poled at low temperatures.

Effect of Sintering Temperature on Magnetic Core-Loss Properties of a NiCuZn Ferrite for High-Frequency Power Converters

NASA Astrophysics Data System (ADS)

Yan, Yi; Ngo, Khai D. T.; Hou, Dongbin; Mu, Mingkai; Mei, Yunhui; Lu, Guo-Quan

2015-10-01

In an effort to find a magnetic material for making low-loss magnetic components for high-power-density converters, we investigated the magnetic core-loss characteristics of a commercial NiCuZn ferrite (LSF 50) at 5 MHz as a function of the sintering temperature of the ferrite powder. The ferrite powder was compacted into toroid cores and then sintered at 850°C, 900°C, 950°C, 1000°C, and 1050°C for 2 h. The sintered densities of the cores increased at higher sintering temperatures. The magnetic properties of the sintered cores—complex permeability and core-loss density—were measured. We found that both the real and imaginary parts of the relative permeability increased with sintering temperature. The core-loss results at 5 MHz showed that the cores sintered at 950°C and 1000°C had the lowest core-loss densities, being two to three times lower than that of a commercial NiZn ferrite (4F1) core. Microstructures of the sintered cores were examined by scanning electron microscopy; the grains grew significantly at higher sintering temperatures.

Thermophysical Properties of Liquid Te: Density, Electrical Conductivity, and Viscosity

NASA Technical Reports Server (NTRS)

Li, C.; Su, C.; Lehoczky, S. L.; Scripa, R. N.; Ban, H.; Lin, B.

2004-01-01

The thermophysical properties of liquid Te, namely, density, electrical conductivity, and viscosity, were determined using the pycnometric and transient torque methods from the melting point of Te (723 K) to approximately 1150 K. A maximum was observed in the density of liquid Te as the temperature was increased. The electrical conductivity of liquid Te increased to a constant value of 2.89 x 10(exp 5 OMEGA-1m-1) as the temperature was raised above 1000 K. The viscosity decreased rapidly upon heating the liquid to elevated temperatures. The anomalous behaviors of the measured properties are explained as caused by the structural transitions in the liquid and discussed in terms of Eyring's and Bachiskii's predicted behaviors for homogeneous liquids. The Properties were also measured as a function of time after the liquid was coded from approximately 1173 or 1123 to 823 K. No relaxation phenomena were observed in the properties after the temperature of liquid Te was decreased to 823 K, in contrast to the relaxation behavior observed for some of the Te compounds.

Density-to-Potential Inversions to Guide Development of Exchange-Correlation Approximations at Finite Temperature

NASA Astrophysics Data System (ADS)

Jensen, Daniel; Wasserman, Adam; Baczewski, Andrew

The construction of approximations to the exchange-correlation potential for warm dense matter (WDM) is a topic of significant recent interest. In this work, we study the inverse problem of Kohn-Sham (KS) DFT as a means of guiding functional design at zero temperature and in WDM. Whereas the forward problem solves the KS equations to produce a density from a specified exchange-correlation potential, the inverse problem seeks to construct the exchange-correlation potential from specified densities. These two problems require different computational methods and convergence criteria despite sharing the same mathematical equations. We present two new inversion methods based on constrained variational and PDE-constrained optimization methods. We adapt these methods to finite temperature calculations to reveal the exchange-correlation potential's temperature dependence in WDM-relevant conditions. The different inversion methods presented are applied to both non-interacting and interacting model systems for comparison. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Security Administration under contract DE-AC04-94.

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb 3–xSb 1+xS 4Te 2-δ with Square Te Sheets

DOE PAGES

Chen, Haijie; Malliakas, Christos D.; Narayan, Awadhesh; ...

2017-07-17

We report a new two-dimensional compound Pb 3–xSb 1+xS 4Te 2-δ has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and d = 0.37(3) due to positional and occupational long range ordering of Te atoms in the sheets. The modulated structure was refined from the single crystal X-ray diffraction data with a superspace group Pmore » $$\\bar{1}$$(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW) of the CDW is ~ 345 K above which the Te square sheets become disordered with no q-vector. Lastly, first-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.« less

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb 3–xSb 1+xS 4Te 2-δ with Square Te Sheets

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

Chen, Haijie; Malliakas, Christos D.; Narayan, Awadhesh

We report a new two-dimensional compound Pb 3–xSb 1+xS 4Te 2-δ has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and d = 0.37(3) due to positional and occupational long range ordering of Te atoms in the sheets. The modulated structure was refined from the single crystal X-ray diffraction data with a superspace group Pmore » $$\\bar{1}$$(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW) of the CDW is ~ 345 K above which the Te square sheets become disordered with no q-vector. Lastly, first-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.« less

Quasi-one-dimensional density of states in a single quantum ring.

PubMed

Kim, Heedae; Lee, Woojin; Park, Seongho; Kyhm, Kwangseuk; Je, Koochul; Taylor, Robert A; Nogues, Gilles; Dang, Le Si; Song, Jin Dong

2017-01-05

Generally confinement size is considered to determine the dimensionality of nanostructures. While the exciton Bohr radius is used as a criterion to define either weak or strong confinement in optical experiments, the binding energy of confined excitons is difficult to measure experimentally. One alternative is to use the temperature dependence of the radiative recombination time, which has been employed previously in quantum wells and quantum wires. A one-dimensional loop structure is often assumed to model quantum rings, but this approximation ceases to be valid when the rim width becomes comparable to the ring radius. We have evaluated the density of states in a single quantum ring by measuring the temperature dependence of the radiative recombination of excitons, where the photoluminescence decay time as a function of temperature was calibrated by using the low temperature integrated intensity and linewidth. We conclude that the quasi-continuous finely-spaced levels arising from the rotation energy give rise to a quasi-one-dimensional density of states, as long as the confined exciton is allowed to rotate around the opening of the anisotropic ring structure, which has a finite rim width.

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb3-xSb1+xS4Te2-δ with Square Te Sheets.

PubMed

Chen, Haijie; Malliakas, Christos D; Narayan, Awadhesh; Fang, Lei; Chung, Duck Young; Wagner, Lucas K; Kwok, Wai-Kwong; Kanatzidis, Mercouri G

2017-08-16

We report a new two-dimensional compound, Pb 3-x Sb 1+x S 4 Te 2-δ , that has a charge density wave (CDW) at room temperature. The CDW is incommensurate with q-vector of 0.248(6)a* + 0.246(8)b* + 0.387(9)c* for x = 0.29(2) and δ = 0.37(3) due to positional and occupational long-range ordering of Te atoms in the sheets. The modulated structure was refined from the single-crystal X-ray diffraction data with a superspace group P1̅(αβγ)0 using (3 + 1)-dimensional crystallography. The resistivity increases with decreasing temperature, suggesting semiconducting behavior. The transition temperature (T CDW ) of the CDW is ∼345 K, above which the Te square sheets become disordered with no q-vector. First-principles density functional theory calculations on the undistorted structure and an approximate commensurate supercell reveal that the gap is due to the structure modulation.

Comprehensive phase diagram of two-dimensional space charge doped Bi2Sr2CaCu2O8+x.

PubMed

Sterpetti, Edoardo; Biscaras, Johan; Erb, Andreas; Shukla, Abhay

2017-12-12

The phase diagram of hole-doped high critical temperature superconductors as a function of doping and temperature has been intensively studied with chemical variation of doping. Chemical doping can provoke structural changes and disorder, masking intrinsic effects. Alternatively, a field-effect transistor geometry with an electrostatically doped, ultra-thin sample can be used. However, to probe the phase diagram, carrier density modulation beyond 10 14  cm -2 and transport measurements performed over a large temperature range are needed. Here we use the space charge doping method to measure transport characteristics from 330 K to low temperature. We extract parameters and characteristic temperatures over a large doping range and establish a comprehensive phase diagram for one-unit-cell-thick BSCCO-2212 as a function of doping, temperature and disorder.

DFT treatment of transport through Anderson junction: exact results and approximations

NASA Astrophysics Data System (ADS)

Burke, Kieron

2012-02-01

Since the pioneering break-junction experiments of Reed and Tour measuring the conductance of dithiolated benzene between gold leads, many researchers in physics and chemistry have been calculating conductance for such systems using density functional theory (DFT). Off resonance, the predicted current is often 10-100 times larger than that measured. This error is often ascribed to the application of ground-state DFT to a non-equilibrium problem. I will argue that, in fact, this is largely due to errors in the density functional approximations in popular use, rather than necessarily errors in the methodology. A stark illustration of this principle is the ability of DFT to reproduce the exact transmission through an Anderson junction at zero-temperature and weak bias, including the Kondo plateau, but only if the exact ground-state density functional is used. In fact, this case can be used to reverse-engineer the exact functional for this problem. Popular approximations can also be tested, including both smooth and discontinuous functionals of the density, as well as symmetry-broken approaches. [4pt] [1] Kondo effect given exactly by density functional theory, J. P. Bergfield, Z. Liu, K. Burke, and C. A. Stafford, arXiv:1106.3104; [0pt] [2] Broadening of the Derivative Discontinuity in Density Functional Theory, F. Evers, and P. Schmitteckert, arXiv:1106.3658; [0pt] [3] DFT-based transport calculations, Friedel's sum rule and the Kondo effect, P. Tr"oster, P. Schmitteckert, and F. Evers, arXiv:1106.3669; [0pt] [4] Towards a description of the Kondo effect using time-dependent density functional theory, G. Stefanucci, and S. Kurth, arXiv:1106.3728.

Spin Seebeck effect and thermal colossal magnetoresistance in Christmas-tree silicene nanoribbons

NASA Astrophysics Data System (ADS)

Gao, Xiu-Jin; Zhao, Peng; Chen, Gang

2018-05-01

Based on the density functional theory and nonequilibrium Green's function method, we investigate the electronic structures and thermal spin transport properties of Christmas-tree silicene nanoribbons (CSiNRs). The results show that CSiNRs have ferromagnetic ground state with high Curie temperature far above the room temperature. Obvious spin Seebeck effect with spin-up and spin-down currents flowing in opposite directions by a temperature gradient can be observed in these systems. Furthermore, a thermal colossal magnetoresistance up to 109% can be realized by tuning the external magnetic field. The results show that CSiNRs hold great potential in designing spin caloritronic devices.

Theory of dynamic barriers, activated hopping, and the glass transition in polymer melts

NASA Astrophysics Data System (ADS)

Schweizer, Kenneth S.; Saltzman, Erica J.

2004-07-01

A statistical mechanical theory of collective dynamic barriers, slow segmental relaxation, and the glass transition of polymer melts is developed by combining, and in some aspects extending, methods of mode coupling, density functional, and activated hopping transport theories. A coarse-grained description of polymer chains is adopted and the melt is treated as a liquid of segments. The theory is built on the idea that collective density fluctuations on length scales considerably longer than the local cage scale are of primary importance in the deeply supercooled regime. The barrier hopping or segmental relaxation time is predicted to be a function primarily of a single parameter that is chemical structure, temperature, and pressure dependent. This parameter depends on the material-specific dimensionless amplitude of thermal density fluctuations (compressibility) and a reduced segmental density determined by the packing length and backbone characteristic ratio. Analytic results are derived for a crossover temperature Tc, collective barrier, and glass transition temperature Tg. The relation of these quantities to structural and thermodynamic properties of the polymer melt is established. A universal power-law scaling behavior of the relaxation time below Tc is predicted based on identification of a reduced temperature variable that quantifies the breadth of the supercooled regime. Connections between the ratio Tc/Tg, two measures of dynamic fragility, and the magnitude of the local relaxation time at Tg logically follow. Excellent agreement with experiment is found for these generic aspects, and the crucial importance of the experimentally observed near universality of the dynamic crossover time is established. Extensions of the theory to treat the full chain dynamics, heterogeneity, barrier fluctuations, and nonpolymeric thermal glass forming liquids are briefly discussed.

Charge Transport Properties of Durene Crystals from First-Principles.

PubMed

Motta, Carlo; Sanvito, Stefano

2014-10-14

We establish a rigorous computational scheme for constructing an effective Hamiltonian to be used for the determination of the charge carrier mobility of pure organic crystals at finite temperature, which accounts for van der Waals interactions, and it includes vibrational contributions from the entire phonon spectrum of the crystal. Such an approach is based on the ab initio framework provided by density functional theory and the construction of a tight-binding effective model via Wannier transformation. The final Hamiltonian includes coupling of the electrons to the crystals phonons, which are also calculated from density functional theory. We apply this methodology to the case of durene, a small π-conjugated molecule, which forms a high-mobility herringbone-stacked crystal. We show that accounting correctly for dispersive forces is fundamental for obtaining a high-quality phonon spectrum, in agreement with experiments. Then, the mobility as a function of temperature is calculated along different crystallographic directions and the phonons most responsible for the scattering are identified.

A Concept for Measuring Electron Distribution Functions Using Collective Thomson Scattering

NASA Astrophysics Data System (ADS)

Milder, A. L.; Froula, D. H.

2017-10-01

A.B. Langdon proposed that stable non-Maxwellian distribution functions are realized in coronal inertial confinement fusion plasmas via inverse bremsstrahlung heating. For Zvosc2 Zvosc2 vth2 > 1 , vth2 > 1 , the inverse bremsstrahlung heating rate is sufficiently fast to compete with electron-electron collisions. This process preferentially heats the subthermal electrons leading to super-Gaussian distribution functions. A method to identify the super-Gaussian order of the distribution functions in these plasmas using collective Thomson scattering will be proposed. By measuring the collective Thomson spectra over a range of angles the density, temperature and super-Gaussian order can be determined. This is accomplished by fitting non-Maxwellian distribution data with a super-Gaussian model; in order to match the density and electron temperature to within 10%, the super-Gaussian order must be varied. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Random center vortex lines in continuous 3D space-time

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

Höllwieser, Roman; Institute of Atomic and Subatomic Physics, Vienna University of Technology, Operngasse 9, 1040 Vienna; Altarawneh, Derar

2016-01-22

We present a model of center vortices, represented by closed random lines in continuous 2+1-dimensional space-time. These random lines are modeled as being piece-wise linear and an ensemble is generated by Monte Carlo methods. The physical space in which the vortex lines are defined is a cuboid with periodic boundary conditions. Besides moving, growing and shrinking of the vortex configuration, also reconnections are allowed. Our ensemble therefore contains not a fixed, but a variable number of closed vortex lines. This is expected to be important for realizing the deconfining phase transition. Using the model, we study both vortex percolation andmore » the potential V(R) between quark and anti-quark as a function of distance R at different vortex densities, vortex segment lengths, reconnection conditions and at different temperatures. We have found three deconfinement phase transitions, as a function of density, as a function of vortex segment length, and as a function of temperature. The model reproduces the qualitative features of confinement physics seen in SU(2) Yang-Mills theory.« less

Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

NASA Astrophysics Data System (ADS)

Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

2017-02-01

Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

Characterization of Plasma Discharges in a High-Field Magnetic Tandem Mirror

NASA Technical Reports Server (NTRS)

Chang-Diaz, Franklin R.

1998-01-01

High density magnetized plasma discharges in open-ended geometries, like Tandem Mirrors, have a variety of space applications. Chief among them is the production of variable Specific Impulse (I(sub sp)) and variable thrust in a magnetic nozzle. Our research group is pursuing the experimental characterization of such discharges in our high-field facility located at the Advanced Space Propulsion Laboratory (ASPL). These studies focus on identifying plasma stability criteria as functions of density, temperature and magnetic field strength. Plasma heating is accomplished by both Electron and Ion Cyclotron Resonance (ECR and ICR) at frequencies of 2-3 Ghz and 1-30 Mhz respectively, for both Hydrogen and Helium. Electron density and temperature has measured by movable Langmuir probes. Macroscopic plasma stability is being investigated in ongoing research.

Extension of the Kohn-Sham formulation of density functional theory to finite temperature

DOE PAGES

Gonis, A.; Dane, M.

2017-12-20

Based on Mermin's extension of the Hohenberg and Kohn theorems to non-zero temperature, the Kohn-Sham formulation of density functional theory (KS-DFT) is generalized to finite temperature. Here, we show that present formulations are inconsistent with Mermin's functional containing expressions, in particular describing the Coulomb energy, that defy derivation and are even in violation of rules of logical inference. More; current methodology is in violation of fundamental laws of both quantum and classical mechanics. Based on this feature, we demonstrate the impossibility of extending the KS formalism to finite temperature through the self-consistent solutions of the single-particle Schrödinger equation of T>0.more » Guided by the form of Mermin's functional that depends on the eigenstates of a Hamiltonian, determined at T>0 we base our extension of KS-DFT on the determination of the excited states of a non-interacting system at the zero of temperature. The resulting formulation is consistent with that of Mermin constructing the free energy at T>0 in terms of the excited states of a non-interacting Hamiltonian (system) that, within the KS formalism, are described by Slater determinants. To determine the excited states at T=0 use is made of the extension of the Hohenberg and Kohn theorems to excited states presented in previous work applied here to a non-interacting collection of replicas of a non-interacting N-particle system, whose ground state density is taken to match that of K non-interacting replicas of an interacting N-particle system at T>0. The formalism allows for an ever denser population of the excitation spectrum of a Hamiltonian, within the KS approximation. The form of the auxiliary potential, (Kohn-Sham potential), is formally identical to that in the ground state formalism with the contribution of the Coulomb energy provided by the derivative of the Coulomb energy in all excited states taken into account. Once the excited states are determined, the minimum of the free energy within the KS formalism follows immediately in the form of Mermin's functional, but with the exact excited states in that functional represented by Slater determinants obtained through self-consistency conditions at the zero of temperature. Lastly, it is emphasized that, in departure from all existing formulations, no self-consistency conditions are implemented at finite T; as we show, in fact, such formulations are rigorously blocked.« less

Extension of the Kohn-Sham formulation of density functional theory to finite temperature

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

Gonis, A.; Dane, M.

Based on Mermin's extension of the Hohenberg and Kohn theorems to non-zero temperature, the Kohn-Sham formulation of density functional theory (KS-DFT) is generalized to finite temperature. Here, we show that present formulations are inconsistent with Mermin's functional containing expressions, in particular describing the Coulomb energy, that defy derivation and are even in violation of rules of logical inference. More; current methodology is in violation of fundamental laws of both quantum and classical mechanics. Based on this feature, we demonstrate the impossibility of extending the KS formalism to finite temperature through the self-consistent solutions of the single-particle Schrödinger equation of T>0.more » Guided by the form of Mermin's functional that depends on the eigenstates of a Hamiltonian, determined at T>0 we base our extension of KS-DFT on the determination of the excited states of a non-interacting system at the zero of temperature. The resulting formulation is consistent with that of Mermin constructing the free energy at T>0 in terms of the excited states of a non-interacting Hamiltonian (system) that, within the KS formalism, are described by Slater determinants. To determine the excited states at T=0 use is made of the extension of the Hohenberg and Kohn theorems to excited states presented in previous work applied here to a non-interacting collection of replicas of a non-interacting N-particle system, whose ground state density is taken to match that of K non-interacting replicas of an interacting N-particle system at T>0. The formalism allows for an ever denser population of the excitation spectrum of a Hamiltonian, within the KS approximation. The form of the auxiliary potential, (Kohn-Sham potential), is formally identical to that in the ground state formalism with the contribution of the Coulomb energy provided by the derivative of the Coulomb energy in all excited states taken into account. Once the excited states are determined, the minimum of the free energy within the KS formalism follows immediately in the form of Mermin's functional, but with the exact excited states in that functional represented by Slater determinants obtained through self-consistency conditions at the zero of temperature. Lastly, it is emphasized that, in departure from all existing formulations, no self-consistency conditions are implemented at finite T; as we show, in fact, such formulations are rigorously blocked.« less

Langmuir probe analysis in electronegative plasmas

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

Bredin, Jerome, E-mail: jerome.bredin@lpp.polytechnique.fr; Chabert, Pascal; Aanesland, Ane

2014-12-15

This paper compares two methods to analyze Langmuir probe data obtained in electronegative plasmas. The techniques are developed to allow investigations in plasmas, where the electronegativity α{sub 0} = n{sub –}/n{sub e} (the ratio between the negative ion and electron densities) varies strongly. The first technique uses an analytical model to express the Langmuir probe current-voltage (I-V) characteristic and its second derivative as a function of the electron and ion densities (n{sub e}, n{sub +}, n{sub –}), temperatures (T{sub e}, T{sub +}, T{sub –}), and masses (m{sub e}, m{sub +}, m{sub –}). The analytical curves are fitted to the experimental data bymore » adjusting these variables and parameters. To reduce the number of fitted parameters, the ion masses are assumed constant within the source volume, and quasi-neutrality is assumed everywhere. In this theory, Maxwellian distributions are assumed for all charged species. We show that this data analysis can predict the various plasma parameters within 5–10%, including the ion temperatures when α{sub 0} > 100. However, the method is tedious, time consuming, and requires a precise measurement of the energy distribution function. A second technique is therefore developed for easier access to the electron and ion densities, but does not give access to the ion temperatures. Here, only the measured I-V characteristic is needed. The electron density, temperature, and ion saturation current for positive ions are determined by classical probe techniques. The electronegativity α{sub 0} and the ion densities are deduced via an iterative method since these variables are coupled via the modified Bohm velocity. For both techniques, a Child-Law sheath model for cylindrical probes has been developed and is presented to emphasize the importance of this model for small cylindrical Langmuir probes.« less

Shape evolution of 72,74Kr with temperature in covariant density functional theory

NASA Astrophysics Data System (ADS)

Zhang, Wei; Niu, Yi-Fei

2017-09-01

The rich phenomena of deformations in neutron-deficient krypton isotopes, such as shape evolution with neutron number and shape coexistence, have attracted the interest of nuclear physicists for decades. It is interesting to study such shape phenomena using a novel way, e.g. by thermally exciting the nucleus. In this work, we develop the finite temperature covariant density functional theory for axially deformed nuclei with the treatment of pairing correlations by the BCS approach, and apply this approach for the study of shape evolution in 72,74Kr with increasing temperature. For 72Kr, with temperature increasing, the nucleus firstly experiences a relatively quick weakening in oblate deformation at temperature T ˜0.9 MeV, and then changes from oblate to spherical at T ˜2.1 MeV. For 74Kr, its global minimum is at quadrupole deformation β 2 ˜ -0.14 and abruptly changes to spherical at T˜ 1.7 MeV. The proton pairing transition occurs at critical temperature 0.6 MeV following the rule T c=0.6Δ p(0), where Δ p(0) is the proton pairing gap at zero temperature. The signatures of the above pairing transition and shape changes can be found in the specific heat curve. The single-particle level evolutions with temperature are presented. Supported by National Natural Science Foundation of China (11105042, 11305161, 11505157), Open Fund of Key Laboratory of Time and Frequency Primary Standards, CAS, and Support from Henan Administration of Foreign Experts Affairs

Reactivity Coefficient Calculation for AP1000 Reactor Using the NODAL3 Code

NASA Astrophysics Data System (ADS)

Pinem, Surian; Malem Sembiring, Tagor; Tukiran; Deswandri; Sunaryo, Geni Rina

2018-02-01

The reactivity coefficient is a very important parameter for inherent safety and stability of nuclear reactors operation. To provide the safety analysis of the reactor, the calculation of changes in reactivity caused by temperature is necessary because it is related to the reactor operation. In this paper, the temperature reactivity coefficients of fuel and moderator of the AP1000 core are calculated, as well as the moderator density and boron concentration. All of these coefficients are calculated at the hot full power condition (HFP). All neutron diffusion constant as a function of temperature, water density and boron concentration were generated by the SRAC2006 code. The core calculations for determination of the reactivity coefficient parameter are done by using NODAL3 code. The calculation results show that the fuel temperature, moderator temperature and boron reactivity coefficients are in the range between -2.613 pcm/°C to -4.657pcm/°C, -1.00518 pcm/°C to 1.00649 pcm/°C and -9.11361 pcm/ppm to -8.0751 pcm/ppm, respectively. For the water density reactivity coefficients, the positive reactivity occurs at the water temperature less than 190 °C. The calculation results show that the reactivity coefficients are accurate because the results have a very good agreement with the design value.

Role of carrier density and disorder on anisotropic charge transport in polypyrrole

NASA Astrophysics Data System (ADS)

Varade, Vaibhav; Anjaneyulu, P.; Suchand Sangeeth, C. S.; Ramesh, K. P.; Menon, Reghu

2013-01-01

Polypyrrole (PPy) has been synthesized electrochemically on platinum substrate by varying synthesis temperature and dopant concentration. The charge transport in PPy has been investigated as a function of temperature for both in-plane and out-of-plane geometry in a wide temperature range of 5 K-300 K. The charge transport showed strong anisotropy and various mechanisms were used to explain the transport. The conductivity ratio, σr = σ(300 K)/σ(5 K) is calculated for each sample to quantify the relative disorder. At all the temperatures, the conductivity values for in-plane transport are found to be more for PPy synthesized at lower temperature, while the behavior is found to be different for out-of-plane transport. The carrier density is found to play a crucial role in case of in-plane transport. An effort has been made to correlate charge transport to morphology by analyzing temperature and frequency dependence of conductivity. Charge transport in lateral direction is found to be dominated by hopping whereas tunneling mechanisms are dominated in vertical direction. Parameters such as density of states at the Fermi level [N(EF)], average hopping distance (R), and average hopping energy (W) have been estimated for each samples in both geometry.

Physical Properties of 3D Interconnected Graphite Networks - Aerographite

DTIC Science & Technology

2015-10-30

Figure 1.2: Influence of toluene injection rate per time on Aerographite density...................... 6 Figure 1.3: Influence of toluene injection ...densities ........................... 20 Figure 3.15: Capacitance as a function of carbon precursor injection rate .............................. 20...At a constant temperature profile of 200° C in the injection zone and 760° C in main zone, a carbon precursor (toluene) is injected with a

Low temperature anomaly of light stimulated magnetization and heat capacity of the 1D diluted magnetic semiconductors

NASA Astrophysics Data System (ADS)

Geffe, Chernet Amente

2018-03-01

This article reports magnetization and specific heat capacity anomalies in one dimensional diluted magnetic semiconductors observed at very low temperatures. Based on quantum field theory double time temperature dependent Green function technique is employed to evaluate magnon dispersion and the time correlation function. It is understood that magnon-photon coupling and magnetic impurity concentration controls both, such that near absolute temperature magnetization is nearly zero and abruptly increase to saturation level with decreasing magnon-photon coupling strength. We also found out dropping of magnetic specific heat capacity as a result of increase in magnetic impurity concentration x, perhaps because of inter-band disorder that would suppress the enhancement of density of spin waves.

Normal and abnormal evolution of argon metastable density in high-density plasmas

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

Seo, B. H.; Kim, J. H., E-mail: jhkim86@kriss.re.kr; You, S. J., E-mail: sjyou@cnu.ac.kr

2015-05-15

A controversial problem on the evolution of Ar metastable density as a function of electron density (increasing trend versus decreasing trend) was resolved by discovering the anomalous evolution of the argon metastable density with increasing electron density (discharge power), including both trends of the metastable density [Daltrini et al., Appl. Phys. Lett. 92, 061504 (2008)]. Later, by virtue of an adequate physical explanation based on a simple global model, both evolutions of the metastable density were comprehensively understood as part of the abnormal evolution occurring at low- and high-density regimes, respectively, and thus the physics behind the metastable evolution hasmore » seemed to be clearly disclosed. In this study, however, a remarkable result for the metastable density behavior with increasing electron density was observed: even in the same electron density regime, there are both normal and abnormal evolutions of metastable-state density with electron density depending on the measurement position: The metastable density increases with increasing electron density at a position far from the inductively coupled plasma antenna but decreases at a position close to the antenna. The effect of electron temperature, which is spatially nonuniform in the plasma, on the electron population and depopulation processes of Argon metastable atoms with increasing electron density is a clue to understanding the results. The calculated results of the global model, including multistep ionization for the argon metastable state and measured electron temperature, are in a good agreement with the experimental results.« less

Spin-polarized density-matrix functional theory of the single-impurity Anderson model

NASA Astrophysics Data System (ADS)

Töws, W.; Pastor, G. M.

2012-12-01

Lattice density functional theory (LDFT) is used to investigate spin excitations in the single-impurity Anderson model. In this method, the single-particle density matrix γijσ with respect to the lattice sites replaces the wave function as the basic variable of the many-body problem. A recently developed two-level approximation (TLA) to the interaction-energy functional W[γ] is extended to systems having spin-polarized density distributions and bond orders. This allows us to investigate the effect of external magnetic fields and, in particular, the important singlet-triplet gap ΔE, which determines the Kondo temperature. Applications to finite Anderson rings and square lattices show that the gap ΔE as well as other ground-state and excited-state properties are very accurately reproduced. One concludes that the spin-polarized TLA is reliable in all interaction regimes, from weak to strong correlations, for different hybridization strengths and for all considered impurity valence states. In this way the efficiency of LDFT to account for challenging electron-correlation effects is demonstrated.

The spatial-temporal characteristics of type I collagen-based extracellular matrix.

PubMed

Jones, Christopher Allen Rucksack; Liang, Long; Lin, Daniel; Jiao, Yang; Sun, Bo

2014-11-28

Type I collagen abounds in mammalian extracellular matrix (ECM) and is crucial to many biophysical processes. While previous studies have mostly focused on bulk averaged properties, here we provide a comprehensive and quantitative spatial-temporal characterization of the microstructure of type I collagen-based ECM as the gelation temperature varies. The structural characteristics including the density and nematic correlation functions are obtained by analyzing confocal images of collagen gels prepared at a wide range of gelation temperatures (from 16 °C to 36 °C). As temperature increases, the gel microstructure varies from a "bundled" network with strong orientational correlation between the fibers to an isotropic homogeneous network with no significant orientational correlation, as manifested by the decaying of length scales in the correlation functions. We develop a kinetic Monte-Carlo collagen growth model to better understand how ECM microstructure depends on various environmental or kinetic factors. We show that the nucleation rate, growth rate, and an effective hydrodynamic alignment of collagen fibers fully determines the spatiotemporal fluctuations of the density and orientational order of collagen gel microstructure. Also the temperature dependence of the growth rate and nucleation rate follow the prediction of classical nucleation theory.

CO(2) capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study.

PubMed

Duan, Yuhua; Sorescu, Dan C

2010-08-21

By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO(2) absorption/desorption reactions with alkaline earth metal oxides MO and hydroxides M(OH)(2) (where M=Be,Mg,Ca,Sr,Ba) are analyzed. The heats of reaction and the chemical potential changes of these solids upon CO(2) capture reactions have been calculated and used to evaluate the energy costs. Relative to CaO, a widely used system in practical applications, MgO and Mg(OH)(2) systems were found to be better candidates for CO(2) sorbent applications due to their lower operating temperatures (600-700 K). In the presence of H(2)O, MgCO(3) can be regenerated into Mg(OH)(2) at low temperatures or into MgO at high temperatures. This transition temperature depends not only on the CO(2) pressure but also on the H(2)O pressure. Based on our calculated results and by comparing with available experimental data, we propose a general computational search methodology which can be used as a general scheme for screening a large number of solids for use as CO(2) sorbents.

Sampling strategies for subsampled segmented EPI PRF thermometry in MR guided high intensity focused ultrasound

PubMed Central

Odéen, Henrik; Todd, Nick; Diakite, Mahamadou; Minalga, Emilee; Payne, Allison; Parker, Dennis L.

2014-01-01

Purpose: To investigate k-space subsampling strategies to achieve fast, large field-of-view (FOV) temperature monitoring using segmented echo planar imaging (EPI) proton resonance frequency shift thermometry for MR guided high intensity focused ultrasound (MRgHIFU) applications. Methods: Five different k-space sampling approaches were investigated, varying sample spacing (equally vs nonequally spaced within the echo train), sampling density (variable sampling density in zero, one, and two dimensions), and utilizing sequential or centric sampling. Three of the schemes utilized sequential sampling with the sampling density varied in zero, one, and two dimensions, to investigate sampling the k-space center more frequently. Two of the schemes utilized centric sampling to acquire the k-space center with a longer echo time for improved phase measurements, and vary the sampling density in zero and two dimensions, respectively. Phantom experiments and a theoretical point spread function analysis were performed to investigate their performance. Variable density sampling in zero and two dimensions was also implemented in a non-EPI GRE pulse sequence for comparison. All subsampled data were reconstructed with a previously described temporally constrained reconstruction (TCR) algorithm. Results: The accuracy of each sampling strategy in measuring the temperature rise in the HIFU focal spot was measured in terms of the root-mean-square-error (RMSE) compared to fully sampled “truth.” For the schemes utilizing sequential sampling, the accuracy was found to improve with the dimensionality of the variable density sampling, giving values of 0.65 °C, 0.49 °C, and 0.35 °C for density variation in zero, one, and two dimensions, respectively. The schemes utilizing centric sampling were found to underestimate the temperature rise, with RMSE values of 1.05 °C and 1.31 °C, for variable density sampling in zero and two dimensions, respectively. Similar subsampling schemes with variable density sampling implemented in zero and two dimensions in a non-EPI GRE pulse sequence both resulted in accurate temperature measurements (RMSE of 0.70 °C and 0.63 °C, respectively). With sequential sampling in the described EPI implementation, temperature monitoring over a 192 × 144 × 135 mm3 FOV with a temporal resolution of 3.6 s was achieved, while keeping the RMSE compared to fully sampled “truth” below 0.35 °C. Conclusions: When segmented EPI readouts are used in conjunction with k-space subsampling for MR thermometry applications, sampling schemes with sequential sampling, with or without variable density sampling, obtain accurate phase and temperature measurements when using a TCR reconstruction algorithm. Improved temperature measurement accuracy can be achieved with variable density sampling. Centric sampling leads to phase bias, resulting in temperature underestimations. PMID:25186406

Photo-detachment of negative ions in Ar-CO2 dc discharge employing Langmuir probe

NASA Astrophysics Data System (ADS)

Rodríguez, Jannet; Yousif, Farook Bashir; Fuentes, Beatriz E.; Vázquez, Federico; Rivera, Marco; López-Patiño, J.; Figueroa, Aldo; Martínez, Horacio

2018-05-01

The electronegativity of the A r - C O 2 gas mixture was investigated, and the total relative negative oxygen ion density O2- + O- in the bulk of a dc discharge has been determined employing Langmuir probe assisted laser photo-detachment. The relative electron density and absolute temperature were obtained for the mixture at discharge powers between 200 and 3000 mW and pressures between 0.2 and 0.6 mbar, employing the collisional radiative model for several Ar gas mixtures. The absolute metastable number density for 1s3 and 1s5 levels was measured, and both showed an increasing trend as a function of pressure and power. The absolute number density of the 1s5 level was found to be higher than that of the 1s3 level. Electronegativity was found to decrease as a function of power and as a function of the increasing Ar percentage in the gas mixture.

Comparative study of DPAL and XPAL systems and selection principal of parameters

NASA Astrophysics Data System (ADS)

Huang, Wei; Tan, Rongqing; Li, Zhiyong; Han, Gaoce; Li, Hui

2016-10-01

A theoretical model based on common pump structure is proposed to analyze the laser output characteristics of DPAL (Diode pumped alkali vapor laser) and XPAL (Exciplex pumped alkali laser) in this paper. The model predicts that an optical-to-optical efficiency approaching 80% can be achieved for continuous-wave four- and five-XPAL systems with broadband pumping which is several times of pumped linewidth for DPAL. Operation parameters including pumped intensity, temperature, cell' s length, mixed gas concentration, pumped linewidth and output mirror reflectivity are analyzed for DPAL and XPAL systems basing on the kinetic model. The result shows a better performance in Cs-Ar XPAL laser with requirements of relatively high Ar concentration, high pumped intensity and high temperature. Comparatively, for Cs-DPAL laser, lower temperature and lower pumped intensity should be acquired. In addition, the predictions of selection principal of temperature and cell's length are also presented. The conception of the equivalent "alkali areal density" is proposed in this paper. It is defined as the product of the alkali density and cell's length. The result shows that the output characteristics of DPAL (or XPAL) system with the same alkali areal density but different temperatures turn out to be equal. It is the areal density that reflects the potential of DPAL or XPAL systems directly. A more detailed analysis of similar influences of cavity parameters with the same areal density is also presented. The detailed results of continuous-wave DPAL and XPAL performances as a function of pumped laser linewidth and mixed gas pressure are presented along with an analysis of influences of output coupler.

Formation of the 0.511.-MeV line in solar flares. [statistical mechanics of line spectra for gamma rays

NASA Technical Reports Server (NTRS)

Crannell, C. J.; Joyce, G.; Ramaty, R.; Werntz, C.

1976-01-01

The gamma-ray line produced at 0.51-MeV was studied and is shown to be the result of either of free annihilation of positrons with electrons or of the decay of positronium by 2-photon emission. Positron annihilation from the bound state of positronium may also proceed by 3-photon emission, resulting in a continuum with energies up to 0.51-MeV. Accurate calculations of the rates of free annihilation and positronium formation in a solar-flare plasma are presented. Estimates of the positronium-formulation rates by charge exchange and the rates of dissociation and quenching are also considered. The temperature and density dependence of the ratio of 3-photon to 2-photon emission was obtained. It is shown that when the ratio of free electrons to neutral atoms in the plasma is approximately unity or greater, the Doppler width of the 0.51-MeV line is a function of the temperature of the annihilation region. For the small ion densities characteristics of the photosphere, the width is predominantly a function of the density.

Thermodynamic DFT analysis of natural gas.

PubMed

Neto, Abel F G; Huda, Muhammad N; Marques, Francisco C; Borges, Rosivaldo S; Neto, Antonio M J C

2017-08-01

Density functional theory was performed for thermodynamic predictions on natural gas, whose B3LYP/6-311++G(d,p), B3LYP/6-31+G(d), CBS-QB3, G3, and G4 methods were applied. Additionally, we carried out thermodynamic predictions using G3/G4 averaged. The calculations were performed for each major component of seven kinds of natural gas and to their respective air + natural gas mixtures at a thermal equilibrium between room temperature and the initial temperature of a combustion chamber during the injection stage. The following thermodynamic properties were obtained: internal energy, enthalpy, Gibbs free energy and entropy, which enabled us to investigate the thermal resistance of fuels. Also, we estimated an important parameter, namely, the specific heat ratio of each natural gas; this allowed us to compare the results with the empirical functions of these parameters, where the B3LYP/6-311++G(d,p) and G3/G4 methods showed better agreements. In addition, relevant information on the thermal and mechanic resistance of natural gases were investigated, as well as the standard thermodynamic properties for the combustion of natural gas. Thus, we show that density functional theory can be useful for predicting the thermodynamic properties of natural gas, enabling the production of more efficient compositions for the investigated fuels. Graphical abstract Investigation of the thermodynamic properties of natural gas through the canonical ensemble model and the density functional theory.

Thermal Analysis of Low Layer Density Multilayer Insulation Test Results

NASA Technical Reports Server (NTRS)

Johnson, Wesley L.

2011-01-01

Investigation of the thermal performance of low layer density multilayer insulations is important for designing long-duration space exploration missions involving the storage of cryogenic propellants. Theoretical calculations show an analytical optimal layer density, as widely reported in the literature. However, the appropriate test data by which to evaluate these calculations have been only recently obtained. As part of a recent research project, NASA procured several multilayer insulation test coupons for calorimeter testing. These coupons were configured to allow for the layer density to be varied from 0.5 to 2.6 layer/mm. The coupon testing was completed using the cylindrical Cryostat-l00 apparatus by the Cryogenics Test Laboratory at Kennedy Space Center. The results show the properties of the insulation as a function of layer density for multiple points. Overlaying these new results with data from the literature reveals a minimum layer density; however, the value is higher than predicted. Additionally, the data show that the transition region between high vacuum and no vacuum is dependent on the spacing of the reflective layers. Historically this spacing has not been taken into account as thermal performance was calculated as a function of pressure and temperature only; however the recent testing shows that the data is dependent on the Knudsen number which takes into account pressure, temperature, and layer spacing. These results aid in the understanding of the performance parameters of MLI and help to complete the body of literature on the topic.

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

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir F.

2016-09-01

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

Temperature and density evolution during decay in a 2.45 GHz hydrogen electron cyclotron resonance plasma: off-resonant and resonant cases.

PubMed

Cortázar, O D; Megía-Macías, A; Vizcaíno-de-Julián, A

2013-09-01

Time resolved electron temperature and density measurements during the decay stage in a hydrogen electron cyclotron resonance (ECR) plasma are presented for a resonance and off-resonance magnetic field configurations. The measurements are conducted on a ECR plasma generator excited at 2.45 GHz denominated test-bench for ion-sources plasma studies at ESS Bilbao. The plasma parameters evolution is studied by Langmuir probe diagnostic with synchronized sample technique developed for repetitive pulsed plasmas with a temporal resolution of 200 ns in typical decay processes of about 40 μs. An afterglow transient is clearly observed in the reflected microwave power signal from the plasma. Simultaneously, the electron temperature evolution shows rebounding peaks that may be related to the interplay between density drop and microwave coupling with deep impact on the Electron Energy Distribution Function. The correlation of such structures with the plasma absorbed power and the coupling quality is also reported.

Effects of low-temperature (120 °C) annealing on the carrier concentration and trap density in amorphous indium gallium zinc oxide thin film transistors

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

Kim, Jae-sung; Piao, Mingxing; Jang, Ho-Kyun

2014-12-28

We report an investigation of the effects of low-temperature annealing on the electrical properties of amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors (TFTs). X-ray photoelectron spectroscopy was used to characterize the charge carrier concentration, which is related to the density of oxygen vacancies. The field-effect mobility was found to decrease as a function of the charge carrier concentration, owing to the presence of band-tail states. By employing the transmission line method, we show that the contact resistance did not significantly contribute to the changes in device performance after annealing. In addition, using low-frequency noise analyses, we found that themore » trap density decreased by a factor of 10 following annealing at 120 °C. The switching operation and on/off ratio of the a-IGZO TFTs improved considerably after low-temperature annealing.« less

Global excitation of wave phenomena in a dissipative multiconstituent medium. III - Response characteristics for different sources in the earth's thermosphere

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Varosi, F.; Herrero, F. A.

1987-01-01

A linear trasnfer function model of the earth's thermosphere which includes the electric field momentum source is used to study the differences in the response characteristics for Joule heating and momentum coupling in the thermosphere. It is found that, for Joule/particle heating, the temperature and density perturbations contain a relatively large trapped component which has the property of a low-pass filter, with slow decay after the source is turned off. The decay time is sensitive to the altitude of energy deposition and is significantly reduced as the source peak moves from 125 to 150 km. For electric field momentum coupling, the trapped components in the temperature and density perturbations are relatively small. In the curl field of the velocity, however, the trapped component dominates, but compared with the temperature and density its decay time is much shorter. Outside the source region the form of excitation is of secondary importance for the generation of the various propagating gravity wave modes.

Barium-strontium-titanate etching characteristics in chlorinated discharges

NASA Astrophysics Data System (ADS)

Stafford, Luc; Margot, Joëlle; Langlois, Olivier; Chaker, Mohamed

2003-07-01

The etching characteristics of barium-strontium-titanate (BST) were investigated using a high-density plasma sustained by surface waves at 190 MHz in Ar/Cl2 gas mixtures. The etch rate was examined as a function of both the total gas pressure and the Cl2 fraction in Ar/Cl2 using a wafer temperature of 10 °C. The results were correlated to positive ion density and plasma composition obtained from Langmuir probes and mass spectrometry. The BST etch rate was found to increase linearly with the positive ion density and to decrease with increasing chlorine atom concentration. This result indicates that for the temperature conditions used, the interaction between chlorine and BST yields compounds having a volatility that is lower than the original material. As a consequence, the contribution of neutral atomic Cl atoms to the etch mechanism is detrimental, thereby reducing the etch rate. As the wafer temperature increases, the role of chemistry in the etching process is enhanced.

Ab initio Computations of the Electronic, Mechanical, and Thermal Properties of Ultra High Temperature Ceramics (UHTC) ZrB2 and HfB2

NASA Technical Reports Server (NTRS)

Lawson, John W.; Bauschlicher, Charles W.; Daw, Murray

2011-01-01

Refractory materials such as metallic borides, often considered as ultra high temperature ceramics (UHTC), are characterized by high melting point, high hardness, and good chemical inertness. These materials have many applications which require high temperature materials that can operate with no or limited oxidation. Ab initio, first principles methods are the most accurate modeling approaches available and represent a parameter free description of the material based on the quantum mechanical equations. Using these methods, many of the intrinsic properties of these material can be obtained. We performed ab initio calculations based on density functional theory for the UHTC materials ZrB2 and HfB2. Computational results are presented for structural information (lattice constants, bond lengths, etc), electronic structure (bonding motifs, densities of states, band structure, etc), thermal quantities (phonon spectra, phonon densities of states, specific heat), as well as information about point defects such as vacancy and antisite formation energies.

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.

Predator diversity and environmental change modify the strengths of trophic and nontrophic interactions.

PubMed

Sentis, Arnaud; Gémard, Charlène; Jaugeon, Baptiste; Boukal, David S

2017-07-01

Understanding the dependence of species interaction strengths on environmental factors and species diversity is crucial to predict community dynamics and persistence in a rapidly changing world. Nontrophic (e.g. predator interference) and trophic components together determine species interaction strengths, but the effects of environmental factors on these two components remain largely unknown. This impedes our ability to fully understand the links between environmental drivers and species interactions. Here, we used a dynamical modelling framework based on measured predator functional responses to investigate the effects of predator diversity, prey density, and temperature on trophic and nontrophic interaction strengths within a freshwater food web. We found that (i) species interaction strengths cannot be predicted from trophic interactions alone, (ii) nontrophic interaction strengths vary strongly among predator assemblages, (iii) temperature has opposite effects on trophic and nontrophic interaction strengths, and (iv) trophic interaction strengths decrease with prey density, whereas the dependence of nontrophic interaction strengths on prey density is concave up. Interestingly, the qualitative impacts of temperature and prey density on the strengths of trophic and nontrophic interactions were independent of predator identity, suggesting a general pattern. Our results indicate that taking multiple environmental factors and the nonlinearity of density-dependent species interactions into account is an important step towards a better understanding of the effects of environmental variations on complex ecological communities. The functional response approach used in this study opens new avenues for (i) the quantification of the relative importance of the trophic and nontrophic components in species interactions and (ii) a better understanding how environmental factors affect these interactions and the dynamics of ecological communities. © 2016 John Wiley & Sons Ltd.

Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

NASA Astrophysics Data System (ADS)

Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

2016-12-01

In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.

Warming weakens facilitative interactions between decomposers and detritivores, and modifies freshwater ecosystem functioning.

PubMed

Bernabé, Tiago N; de Omena, Paula M; Santos, Viviane Piccin Dos; de Siqueira, Virgínia M; de Oliveira, Valéria M; Romero, Gustavo Q

2018-02-27

Warming is among the major drivers of changes in biotic interactions and, in turn, ecosystem functioning. The decomposition process occurs in a chain of facilitative interactions between detritivores and microorganisms. It remains unclear, however, what effect warming may have on the interrelations between detritivores and microorganisms, and the consequences for the functioning of natural freshwater ecosystems. To address these gaps, we performed a field experiment using tank bromeliads and their associated aquatic fauna. We manipulated the presence of bacteria and detritivorous macroinvertebrates (control, "bacteria," and "bacteria + macroinvertebrates") under ambient and warming scenarios, and analyzed the effects on the microorganisms and ecosystem functioning (detritus mass loss, colored dissolved organic matter, and nitrogen flux). We applied antibiotic solution to eliminate or reduce bacteria from control bromeliads. After 60 days incubation, bacterial density was higher in the presence than in the absence of macroinvertebrates. In the absence of macroinvertebrates, temperature did not influence bacterial density. However, in the presence of macroinvertebrates, bacterial density decreased by 54% with warming. The magnitude of the effects of organisms on ecosystem functioning was higher in the combined presence of bacteria and macroinvertebrates. However, warming reduced the overall positive effects of detritivores on bacterial density, which in turn, cascaded down to ecosystem functioning by decreasing decomposition and nitrogen flux. These results show the existence of facilitative mechanisms between bacteria and detritivores in the decomposition process, which might collapse due to warming. Detritivores seem to contribute to nutrient cycling as they facilitate bacterial populations, probably by increasing nutrient input (feces) in the ecosystem. However, increased temperature mitigated these beneficial effects. Our results add to a growing research body that shows that warming can affect the structure of aquatic communities, and highlight the importance of considering the interactive effects between facilitation and climatic drivers on the functioning of freshwater ecosystems. © 2018 John Wiley & Sons Ltd.

First-principles calculations for elastic properties of OsB 2 under pressure

NASA Astrophysics Data System (ADS)

Yang, Jun-Wei; Chen, Xiang-Rong; Luo, Fen; Ji, Guang-Fu

2009-11-01

The structure, elastic properties and elastic anisotropy of orthorhombic OsB 2 are investigated by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) as well as local density approximation (LDA). The obtained structural parameters, elastic constants, elastic anisotropy and Debye temperature for OsB 2 under pressure are consistent with the available experimental data and other theoretical results. It is found that the elastic constants, bulk modulus and Debye temperature of OsB 2 tend to increase with increasing pressure. It is predicted that OsB 2 is not a superhard material from our calculations.

Low-temperature behavior of core-softened models: water and silica behavior.

PubMed

Jagla, E A

2001-06-01

A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low attraction, the changes of density as a function of pressure are smooth, although hysteretic due to mechanical metastabilities. For larger attraction, sudden changes of density upon compressing and decompressing occur. This global mechanical instability is correlated to the existence of a thermodynamic first-order amorphous-amorphous transition. The two different behaviors obtained correspond qualitatively to the different phenomenology observed in silica and water.

Thermodynamic and mechanical properties of TiC from ab initio calculation

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

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

2014-07-21

The temperature-dependent thermodynamic and mechanical properties of TiC are systematically investigated by means of a combination of density-functional theory, quasi-harmonic approximation, and thermal electronic excitation. It is found that the quasi-harmonic Debye model should be pertinent to reflect thermodynamic properties of TiC, and the elastic properties of TiC decease almost linearly with the increase of temperature. Calculations also reveal that TiC possesses a pronounced directional pseudogap across the Fermi level, mainly due to the strong hybridization of Ti 3d and C 2p states. Moreover, the strong covalent bonding of TiC would be enhanced (reduced) with the decrease (increase) of temperature,more » while the change of volume (temperature) should have negligible effect on density of states at the Fermi level. The calculated results agree well with experimental observations in the literature.« less

Statistical time-dependent model for the interstellar gas

NASA Technical Reports Server (NTRS)

Gerola, H.; Kafatos, M.; Mccray, R.

1974-01-01

We present models for temperature and ionization structure of low, uniform-density (approximately 0.3 per cu cm) interstellar gas in a galactic disk which is exposed to soft X rays from supernova outbursts occurring randomly in space and time. The structure was calculated by computing the time record of temperature and ionization at a given point by Monte Carlo simulation. The calculation yields probability distribution functions for ionized fraction, temperature, and their various observable moments. These time-dependent models predict a bimodal temperature distribution of the gas that agrees with various observations. Cold regions in the low-density gas may have the appearance of clouds in 21-cm absorption. The time-dependent model, in contrast to the steady-state model, predicts large fluctuations in ionization rate and the existence of cold (approximately 30 K), ionized (ionized fraction equal to about 0.1) regions.

Argon–germane in situ plasma clean for reduced temperature Ge on Si epitaxy by high density plasma chemical vapor deposition

DOE PAGES

Douglas, Erica A.; Sheng, Josephine J.; Verley, Jason C.; ...

2015-06-04

We found that the demand for integration of near infrared optoelectronic functionality with silicon complementary metal oxide semiconductor (CMOS) technology has for many years motivated the investigation of low temperature germanium on silicon deposition processes. Our work describes the development of a high density plasma chemical vapor deposition process that uses a low temperature (<460 °C) in situ germane/argon plasma surface preparation step for epitaxial growth of germanium on silicon. It is shown that the germane/argon plasma treatment sufficiently removes SiO x and carbon at the surface to enable germanium epitaxy. Finally, the use of this surface preparation step demonstratesmore » an alternative way to produce germanium epitaxy at reduced temperatures, a key enabler for increased flexibility of integration with CMOS back-end-of-line fabrication.« less

Linearly exact parallel closures for slab geometry

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young; Held, Eric D.; Jhang, Hogun

2013-08-01

Parallel closures are obtained by solving a linearized kinetic equation with a model collision operator using the Fourier transform method. The closures expressed in wave number space are exact for time-dependent linear problems to within the limits of the model collision operator. In the adiabatic, collisionless limit, an inverse Fourier transform is performed to obtain integral (nonlocal) parallel closures in real space; parallel heat flow and viscosity closures for density, temperature, and flow velocity equations replace Braginskii's parallel closure relations, and parallel flow velocity and heat flow closures for density and temperature equations replace Spitzer's parallel transport relations. It is verified that the closures reproduce the exact linear response function of Hammett and Perkins [Phys. Rev. Lett. 64, 3019 (1990)] for Landau damping given a temperature gradient. In contrast to their approximate closures where the vanishing viscosity coefficient numerically gives an exact response, our closures relate the heat flow and nonvanishing viscosity to temperature and flow velocity (gradients).

Anomalous and non-Gaussian diffusion in Hertzian spheres

NASA Astrophysics Data System (ADS)

Ouyang, Wenze; Sun, Bin; Sun, Zhiwei; Xu, Shenghua

2018-09-01

By means of molecular dynamics simulations, we study the non-Gaussian diffusion in the fluid of Hertzian spheres. The time dependent non-Gaussian parameter, as an indicator of the dynamic heterogeneity, is increased with the increasing of temperature. When the temperature is high enough, the dynamic heterogeneity becomes very significant, and it seems counterintuitive that the maximum of non-Gaussian parameter and the position of its peak decrease monotonically with the increasing of density. By fitting the curves of self intermediate scattering function, we find that the character relaxation time τα is surprisingly not coupled with the time τmax where the non-Gaussian parameter reaches to a maximum. The intriguing features of non-Gaussian diffusion at high enough temperatures can be associated with the weakly correlated mean-field behavior of Hertzian spheres. Especially the time τmax is nearly inversely proportional to the density at extremely high temperatures.

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.

A transient analysis of frost formation on a parallel plate evaporator

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

Martinez-Frias, J.; Aceves, S.M.; Hernandez-Guerrero, A.

1996-12-31

This paper presents the development of a transient model for evaluating frost formation on a parallel plate evaporator for heat pump applications. The model treats the frost layer as a porous substance, and applies the equations of conservation of mass, momentum and energy to calculate the growth and densification of the frost layer. Empirical correlations for thermal conductivity and tortuosity as a function of density are incorporated from previous studies. Frost growth is calculated as a function of time, Reynolds number, longitudinal location, plate temperature, and ambient air temperature and humidity. The main assumptions are: ideal gas behavior for airmore » and water vapor, uniform frost density and thermal conductivity across the thickness of the frost layer; and quasi-steady conditions during the whole process. The mathematical model is validated by comparing the predicted values of frost thickness and frost density with results obtained in recent experimental studies. A good agreement was obtained in the comparison. The frost formation model calculates pressure drop and heat transfer resistance that result from the existence of the frost layer, and it can therefore be incorporated into a heat pump model to evaluate performance losses due to frosting as a function of weather conditions and time of operation since the last evaporator defrost.« less

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.

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

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

Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

2013-02-01

It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The resultsmore » show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.« less

Quantum Enhancement of the Index of Refraction in a Bose-Einstein Condensate.

PubMed

Bons, P C; de Haas, R; de Jong, D; Groot, A; van der Straten, P

2016-04-29

We study the index of refraction of an ultracold bosonic gas in the dilute regime. Using phase-contrast imaging with light detuned from resonance by several tens of linewidths, we image a single cloud of ultracold atoms for 100 consecutive shots, which enables the study of the scattering rate as a function of temperature and density using only a single cloud. We observe that the scattering rate is increased below the critical temperature for Bose-Einstein condensation by a factor of 3 compared to the single-atom scattering rate. We show that current atom-light interaction models to second order of the density show a similar increase, where the magnitude of the effect depends on the model that is used to calculate the pair-correlation function. This confirms that the effect of quantum statistics on the index of refraction is dominant in this regime.

Room temperature stable single molecule rectifiers with graphite electrodes

NASA Astrophysics Data System (ADS)

Rungger, Ivan; Kaliginedi, V.; Droghetti, A.; Ozawa, H.; Kuzume, A.; Haga, M.; Broekmann, P.; Rudnev, A. V.

In this combined theoretical and experimental study we present new molecular electronics device characteristics of unprecedented stability at room temperature by using electrodes based on highly oriented pyrolytic graphite with covalently attached molecules. To this aim, we explore the effect of the anchoring group chemistry on the charge transport properties of graphite/molecule contacts by means of the scanning tunneling microscopy break-junction technique and ab initio simulations. The theoretical approach to evaluate the conductance is based on density functional theory calculations combined with the non-equilibrium Greens function technique, as implemented in the Smeagol electron transport code. We also demonstrate a strong bias dependence and rectification of the single molecule conductance induced by the anchoring chemistry in combination with the very low density of states of graphite around the Fermi energy. We show that the direction of tunneling current rectification can be tuned by anchoring group chemistry.

Equations of state and transport properties of mixtures in the warm dense regime

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

Hou, Yong; Dai, Jiayu; Kang, Dongdong

2015-02-15

We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide regionmore » of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.« less

Simplified curve fits for the thermodynamic properties of equilibrium air

NASA Technical Reports Server (NTRS)

Srinivasan, S.; Tannehill, J. C.; Weilmuenster, K. J.

1987-01-01

New, improved curve fits for the thermodynamic properties of equilibrium air have been developed. The curve fits are for pressure, speed of sound, temperature, entropy, enthalpy, density, and internal energy. These curve fits can be readily incorporated into new or existing computational fluid dynamics codes if real gas effects are desired. The curve fits are constructed from Grabau-type transition functions to model the thermodynamic surfaces in a piecewise manner. The accuracies and continuity of these curve fits are substantially improved over those of previous curve fits. These improvements are due to the incorporation of a small number of additional terms in the approximating polynomials and careful choices of the transition functions. The ranges of validity of the new curve fits are temperatures up to 25 000 K and densities from 10 to the -7 to 10 to the 3d power amagats.

Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium.

PubMed

Harbour, L; Dharma-Wardana, M W C; Klug, D D; Lewis, L J

2016-11-01

Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening" and (iii) need not assume ion-electron thermal equilibrium. Computations of the x-ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons, and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.

The concept of temperature in space plasmas

NASA Astrophysics Data System (ADS)

Livadiotis, G.

2017-12-01

Independently of the initial distribution function, once the system is thermalized, its particles are stabilized into a specific distribution function parametrized by a temperature. Classical particle systems in thermal equilibrium have their phase-space distribution stabilized into a Maxwell-Boltzmann function. In contrast, space plasmas are particle systems frequently described by stationary states out of thermal equilibrium, namely, their distribution is stabilized into a function that is typically described by kappa distributions. The temperature is well-defined for systems at thermal equilibrium or stationary states described by kappa distributions. This is based on the equivalence of the two fundamental definitions of temperature, that is (i) the kinetic definition of Maxwell (1866) and (ii) the thermodynamic definition of Clausius (1862). This equivalence holds either for Maxwellians or kappa distributions, leading also to the equipartition theorem. The temperature and kappa index (together with density) are globally independent parameters characterizing the kappa distribution. While there is no equation of state or any universal relation connecting these parameters, various local relations may exist along the streamlines of space plasmas. Observations revealed several types of such local relations among plasma thermal parameters.

Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies.

PubMed

Branicio, Paulo Sergio; Rino, José Pedro; Gan, Chee Kwan; Tsuzuki, Hélio

2009-03-04

Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

A novel method for in-situ monitoring of local voltage, temperature and humidity distributions in fuel cells using flexible multi-functional micro sensors.

PubMed

Lee, Chi-Yuan; Fan, Wei-Yuan; Chang, Chih-Ping

2011-01-01

In this investigation, micro voltage, temperature and humidity sensors were fabricated and integrated for the first time on a stainless steel foil using micro-electro-mechanical systems (MEMS). These flexible multi-functional micro sensors have the advantages of high temperature resistance, flexibility, smallness, high sensitivity and precision of location. They were embedded in a proton exchange membrane fuel cell (PEMFC) and used to simultaneously measure variations in the inner voltage, temperature and humidity. The accuracy and reproducibility of the calibrated results obtained using the proposed micro sensors is excellent. The experimental results indicate that, at high current density and 100%RH or 75%RH, the relative humidity midstream and downstream saturates due to severe flooding. The performance of the PEM fuel cell can be stabilized using home-made flexible multi-functional micro sensors by the in-situ monitoring of local voltage, temperature and humidity distributions within it.

A Novel Method for In-Situ Monitoring of Local Voltage, Temperature and Humidity Distributions in Fuel Cells Using Flexible Multi-Functional Micro Sensors

PubMed Central

Lee, Chi-Yuan; Fan, Wei-Yuan; Chang, Chih-Ping

2011-01-01

In this investigation, micro voltage, temperature and humidity sensors were fabricated and integrated for the first time on a stainless steel foil using micro-electro-mechanical systems (MEMS). These flexible multi-functional micro sensors have the advantages of high temperature resistance, flexibility, smallness, high sensitivity and precision of location. They were embedded in a proton exchange membrane fuel cell (PEMFC) and used to simultaneously measure variations in the inner voltage, temperature and humidity. The accuracy and reproducibility of the calibrated results obtained using the proposed micro sensors is excellent. The experimental results indicate that, at high current density and 100%RH or 75%RH, the relative humidity midstream and downstream saturates due to severe flooding. The performance of the PEM fuel cell can be stabilized using home-made flexible multi-functional micro sensors by the in-situ monitoring of local voltage, temperature and humidity distributions within it. PMID:22319361

Spectroscopic investigations of microwave generated plasmas

NASA Technical Reports Server (NTRS)

Hawley, Martin C.; Haraburda, Scott S.; Dinkel, Duane W.

1991-01-01

The study deals with the plasma behavior as applied to spacecraft propulsion from the perspective of obtaining better design and modeling capabilities. The general theory of spectroscopy is reviewed, and existing methods for converting emission-line intensities into such quantities as temperatures and densities are outlined. Attention is focused on the single-atomic-line and two-line radiance ratio methods, atomic Boltzmann plot, and species concentration. Electronic temperatures for a helium plasma are determined as a function of pressure and a gas-flow rate using these methods, and the concentrations of ions and electrons are predicted from the Saha-Eggert equations using the sets of temperatures obtained as a function of the gas-flow rate. It is observed that the atomic Boltzmann method produces more reliable results for the electronic temperature, while the results obtained from the single-line method reflect the electron temperatures accurately.

Kinetics of phase transformations in glass forming systems

NASA Technical Reports Server (NTRS)

Ray, Chandra S.

1994-01-01

A nucleation rate like curve for a glass can be determined from the functional dependence of the maximum height of its DTA crystallization peak, (delta T)(sub p), on the nucleation temperature, T(sub n). This nucleation rate curve provides information for the temperature range where nucleation for the glass can occur and the temperature where the nucleation rate is a maximum. However, this curve does not provide information for the nucleation rate, I, for the glass at different temperatures. A method for estimating I at different temperatures from (delta T)(sub p) was developed using a Li2O.2SiO2 (LS2) glass. Also, the dielectric constant (epsilon) and the loss factor (tan delta) of a glass-ceramic depend, in part, upon the amount of crystallinity which, in turn, depends upon the nucleation density in the starting glass. It is therefore expected that epsilon and tan delta should have a relationship with nucleation density and hence on the nucleation rate.

Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe2 -xTxAs2 (T =Co,Ni )

NASA Astrophysics Data System (ADS)

Tam, David W.; Song, Yu; Man, Haoran; Cheung, Sky C.; Yin, Zhiping; Lu, Xingye; Wang, Weiyi; Frandsen, Benjamin A.; Liu, Lian; Gong, Zizhou; Ito, Takashi U.; Cai, Yipeng; Wilson, Murray N.; Guo, Shengli; Koshiishi, Keisuke; Tian, Wei; Hitti, Bassam; Ivanov, Alexandre; Zhao, Yang; Lynn, Jeffrey W.; Luke, Graeme M.; Berlijn, Tom; Maier, Thomas A.; Uemura, Yasutomo J.; Dai, Pengcheng

2017-02-01

We use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe2As2 and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe1.9Co0.1As2 , and a 15% increase for BaFe1.915Ni0.085As2 . We also observe an increase of the AF ordering temperature (TN) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. The doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase.

Charge-density study on layered oxyarsenides (LaO)MAs (M = Mn, Fe, Ni, Zn)

NASA Astrophysics Data System (ADS)

Takase, Kouichi; Hiramoto, Shozo; Fukushima, Tetsuya; Sato, Kazunori; Moriyoshi, Chikako; Kuroiwa, Yoshihiro

2017-12-01

Using synchrotron X-ray powder diffraction, we investigate the charge-density distributions of the layered oxypnictides (LaO)MnAs, (LaO)FeAs, (LaO)NiAs, and (LaO)ZnAs, which are an antiferromagnetic semiconductor, a parent material of an iron-based superconductor, a low-temperature superconductor, and a non-magnetic semiconductor, respectively. For the metallic samples, clear charge densities are observed in both the transition-metal pnictide layers and the rare-earth-oxide layers. However, in the semiconducting samples, there is no finite charge density between the transition-metal element and As. These differences in charge density reflect differences in physical properties. First-principles calculations using density functional theory reproduce the experimental results reasonably well.

Dislocation Density Reduction in Cadmium Telluride and Mercury Cadmium Telluride Grown on Silicon Using Thermal Cycle Annealing

NASA Astrophysics Data System (ADS)

Farrell, Stuart Bennett

Mercury Cadmium Telluride (HgCdTe) is a material of great importance for infrared focal plane array applications. In order to produce large format detector arrays this material needs to be grown on a large area substrate, with silicon being the most mature substrate, it is the optimal choice for large format arrays. To help mitigate the effect of the lattice mismatch between the two materials, cadmium telluride (CdTe) is used as a buffer layer. The CdTe itself has nearly the same lattice mismatch (19.3%) to silicon, but due to the technological advantages it offers and compatibility with HgCdTe, it is the best buffer layer choice. The lattice mismatch between HgCdTe/CdTe and the silicon substrate leads to the formation of dislocations at densities in the mid 106 to low 107 cm-2 range in the epilayers. Such a high dislocation density greatly effects detector device performance quantities such as operability and sensitivity. Hence, the dislocation density should be brought down by at least an order of magnitude by adopting novel in situ and ex situ material processing techniques. In this work, in situ and ex situ thermal cycle annealing (TCA) methods have been used to decrease dislocation density in CdTe and HgCdTe. During the molecular beam epitaxial (MBE) growth of the CdTe buffer layer, the growth was interrupted and the layer was subjected to an annealing cycle within the growth chamber under tellurium overpressure. During the annealing cycle the temperature is raised to beyond the growth temperature (290 → 550 °C) and then allowed to cool before resuming growth again. This process was repeated several times during the growth. After growth, a portion of the material was subjected to a dislocation decoration etch in order to count the etch pit density (EPD) which has a direct correspondence with the dislocation density in the crystal. The crystalline quality was also characterized by x-ray diffraction rocking curves and photoluminescence. The in situ TCA resulted in almost a two order of magnitude reduction in the dislocation density, and factor of two reduction in the full width at half maximum of the x-ray rocking curves. Photoluminescence also suggested a decrease in the number of dislocations present in the material. This decrease is attributed to the movement of the dislocations during the annealing cycles and their subsequent interaction and annihilation. To decrease the dislocation density in HgCdTe layers grown on CdTe/Si composite substrates, ex situ TCA has been performed in a sealed quartz ampoule under a mercury overpressure in a conventional clam-shell furnace. The reduction in the dislocation density has been studied as a function of growth/annealing parameters such as the initial (as grown) dislocation density, buffer layer quality, Hg overpressure, annealing temperature, annealing duration, and the number of annealing cycles. It was found that the primary parameters that affect dislocation density reduction are the annealing temperature and the number of annealing cycles. Some secondary affects were observed by varying the duration spent at the maximum annealing temperature. Parameters such as the initial dislocation density and buffer layer quality did not play a significant role in dislocation reduction. Though no correlation between Hg overpressure and dislocation density was found, it did play a vital role in maintaining the quality of the surface. By using the ex situ TCA, a dislocation density of 1 x 106 cm-2 could be reliably and consistently achieved in HgCdTe layers that had a starting density ranging from 0.5 -- 3 x 107 cm-2. Examination of the annealing parameters revealed an exponential decay in the dislocation density as a function of increasing number of annealing cycles. In addition, a similar exponential decay was observed between the dislocation density and the annealing temperature. The decrease in the dislocation density is once again attributed to moving dislocations that interact and annihilate. This behavior was modeled using a second order reaction equation. It was found that the results of the model closely agreed with the experimental values for a wide range of annealing temperatures and number of annealing cycles.

Models of violently relaxed galaxies

NASA Astrophysics Data System (ADS)

Merritt, David; Tremaine, Scott; Johnstone, Doug

1989-02-01

The properties of spherical self-gravitating models derived from two distribution functions that incorporate, in a crude way, the physics of violent relaxation are investigated. The first distribution function is identical to the one discussed by Stiavelli and Bertin (1985) except for a change in the sign of the 'temperature', i.e., e exp(-aE) to e exp(+aE). It is shown that these 'negative temperature' models provide a much better description of the end-state of violent relaxation than 'positive temperature' models. The second distribution function is similar to the first except for a different dependence on angular momentum. Both distribution functions yield single-parameter families of models with surface density profiles very similar to the R exp 1/4 law. Furthermore, the central concentration of models in both families increases monotonically with the velocity anisotropy, as expected in systems that formed through cold collapse.

Self-consistent fluid modeling and simulation on a pulsed microwave atmospheric-pressure argon plasma jet

NASA Astrophysics Data System (ADS)

Chen, Zhaoquan; Yin, Zhixiang; Chen, Minggong; Hong, Lingli; Xia, Guangqing; Hu, Yelin; Huang, Yourui; Liu, Minghai; Kudryavtsev, A. A.

2014-10-01

In present study, a pulsed lower-power microwave-driven atmospheric-pressure argon plasma jet has been introduced with the type of coaxial transmission line resonator. The plasma jet plume is with room air temperature, even can be directly touched by human body without any hot harm. In order to study ionization process of the proposed plasma jet, a self-consistent hybrid fluid model is constructed in which Maxwell's equations are solved numerically by finite-difference time-domain method and a fluid model is used to study the characteristics of argon plasma evolution. With a Guass type input power function, the spatio-temporal distributions of the electron density, the electron temperature, the electric field, and the absorbed power density have been simulated, respectively. The simulation results suggest that the peak values of the electron temperature and the electric field are synchronous with the input pulsed microwave power but the maximum quantities of the electron density and the absorbed power density are lagged to the microwave power excitation. In addition, the pulsed plasma jet excited by the local enhanced electric field of surface plasmon polaritons should be the discharge mechanism of the proposed plasma jet.

Electron density and temperature in an atmospheric-pressure helium diffuse dielectric barrier discharge from kHz to MHz

NASA Astrophysics Data System (ADS)

Boisvert, J.-S.; Stafford, L.; Naudé, N.; Margot, J.; Massines, F.

2018-03-01

Diffuse dielectric barrier discharges are generated over a very wide range of frequencies. According to the targeted frequency, the glow, Townsend-like, hybrid, Ω and RF-α modes are sustained. In this paper, the electrical characterization of the discharge cell together with an electrical model are used to estimate the electron density from current and voltage measurements for excitation frequencies ranging from 50 kHz to 15 MHz. The electron density is found to vary from 1014 to 1017 m-3 over this frequency range. In addition, a collisional-radiative model coupled with optical emission spectroscopy is used to evaluate the electron temperature (assuming Maxwellian electron energy distribution function) in the same conditions. The time and space-averaged electron temperature is found to be about 0.3 eV in both the low-frequency and high-frequency ranges. However, in the medium-frequency range, it reaches almost twice this value as the discharge is in the hybrid mode. The hybrid mode is similar to the atmospheric-pressure glow discharge usually observed in helium DBDs at low frequency with the major difference being that the plasma is continuously sustained and is characterized by a higher power density.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

Limits of applicability of a two-temperature model under nonuniform heating of metal by an ultrashort laser pulse

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

Polyakov, D S; Yakovlev, E B

The heating of metals (silver and aluminium) by ultrashort laser pulses is analysed proceeding from a spatially nonuniform kinetic equation for the electron distribution function. The electron subsystem thermalisation is estimated in a wide range of absorbed pulse energy density. The limits of applicability are determined for the two-temperature model. (interaction of laser radiation with matter)

Polyimide Aerogels with Three-Dimensional Cross-Linked Structure

NASA Technical Reports Server (NTRS)

Panek, John

2010-01-01

Polyimide aerogels with three-dimensional cross-linked structure are made using linear oligomeric segments of polyimide, and linked with one of the following into a 3D structure: trifunctional aliphatic or aromatic amines, latent reactive end caps such as nadic anhydride or phenylethynylphenyl amine, and silica or silsesquioxane cage structures decorated with amine. Drying the gels supercritically maintains the solid structure of the gel, creating a polyimide aerogel with improved mechanical properties over linear polyimide aerogels. Lightweight, low-density structures are desired for acoustic and thermal insulation for aerospace structures, habitats, astronaut equipment, and aeronautic applications. Aerogels are a unique material for providing such properties because of their extremely low density and small pore sizes. However, plain silica aerogels are brittle. Reinforcing the aerogel structure with a polymer (X-Aerogel) provides vast improvements in strength while maintaining low density and pore structure. However, degradation of polymers used in cross-linking tends to limit use temperatures to below 150 C. Organic aerogels made from linear polyimide have been demonstrated, but gels shrink substantially during supercritical fluid extraction and may have lower use temperature due to lower glass transition temperatures. The purpose of this innovation is to raise the glass transition temperature of all organic polyimide aerogel by use of tri-, tetra-, or poly-functional units in the structure to create a 3D covalently bonded network. Such cross-linked polyimides typically have higher glass transition temperatures in excess of 300 400 C. In addition, the reinforcement provided by a 3D network should improve mechanical stability, and prevent shrinkage on supercritical fluid extraction. The use of tri-functional aromatic or aliphatic amine groups in the polyimide backbone will provide such a 3D structure.

Absolute ozone densities in a radio-frequency driven atmospheric pressure plasma using two-beam UV-LED absorption spectroscopy and numerical simulations

NASA Astrophysics Data System (ADS)

Wijaikhum, A.; Schröder, D.; Schröter, S.; Gibson, A. R.; Niemi, K.; Friderich, J.; Greb, A.; Schulz-von der Gathen, V.; O'Connell, D.; Gans, T.

2017-11-01

The efficient generation of reactive oxygen species (ROS) in cold atmospheric pressure plasma jets (APPJs) is an increasingly important topic, e.g. for the treatment of temperature sensitive biological samples in the field of plasma medicine. A 13.56 MHz radio-frequency (rf) driven APPJ device operated with helium feed gas and small admixtures of oxygen (up to 1%), generating a homogeneous glow-mode plasma at low gas temperatures, was investigated. Absolute densities of ozone, one of the most prominent ROS, were measured across the 11 mm wide discharge channel by means of broadband absorption spectroscopy using the Hartley band centred at λ = 255 nm. A two-beam setup with a reference beam in Mach-Zehnder configuration is employed for improved signal-to-noise ratio allowing high-sensitivity measurements in the investigated single-pass weak-absorbance regime. The results are correlated to gas temperature measurements, deduced from the rotational temperature of the N2 (C 3 {{{\\Pi }}}u+ \\to B 3 {{{\\Pi }}}g+, υ = 0 \\to 2) optical emission from introduced air impurities. The observed opposing trends of both quantities as a function of rf power input and oxygen admixture are analysed and explained in terms of a zero-dimensional plasma-chemical kinetics simulation. It is found that the gas temperature as well as the densities of O and O2(b{}1{{{Σ }}}g+) influence the absolute O3 densities when the rf power is varied.

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

Zhang, Shuai; Driver, Kevin P.; Soubiran, Francois

As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not well known. By combining path integral Monte Carlo (PIMC) results for partially ionized states at high temperatures and density functional theory molecular dynamics (DFT-MD) results at lower temperatures, we have constructed a coherent equation of state for sodium over a wide density-temperature range of 1.93-11.60 g/cm 3 and 10 3–1.29×10 8 K. We find that a localized, Hartree-Fock nodal structure in PIMC yields pressures and internal energies that aremore » consistent with DFT-MD at intermediate temperatures of 2×10 6 K. Since PIMC and DFT-MD provide a first-principles treatment of electron shell and excitation effects, we are able to identify two compression maxima in the shock Hugoniot curve corresponding to K-shell and L-shell ionization. Our Hugoniot curves provide a benchmark for widely used EOS models: SESAME, LEOS, and Purgatorio. Due to the low ambient density, sodium has an unusually high first compression maximum along the shock Hugoniot curve. At beyond 10 7 K, we show that the radiation effect leads to very high compression along the Hugoniot curve, surpassing relativistic corrections, and observe an increasing deviation of the shock and particle velocities from a linear relation. Here, we also compute the temperature-density dependence of thermal and pressure ionization processes.« less

Secondary ionization in a flat universe

NASA Technical Reports Server (NTRS)

Atrio-Barandela, F.; Doroshkevich, A. G.

1994-01-01

We analyze the effect of a secondary ionization on the evolution of temperature fluctuations in cosmic background radiation. The main results presented in this paper are appropriate analytic expressions of the transfer function relating temperature fluctuations to matter density perturbations at recombination for all possible recombination histories. Furthermore, we particularize our calculation to the standard cold dark matter model, where we study the erasure of primordial temperature fluctuations and calculate the magnitude and angular scale of the damping induced by a late recombination.

High-temperature annealing of graphite: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Petersen, Andrew; Gillette, Victor

2018-05-01

A modified AIREBO potential was developed to simulate the effects of thermal annealing on the structure and physical properties of damaged graphite. AIREBO parameter modifications were made to reproduce Density Functional Theory interstitial results. These changes to the potential resulted in high-temperature annealing of the model, as measured by stored-energy reduction. These results show some resemblance to experimental high-temperature annealing results, and show promise that annealing effects in graphite are accessible with molecular dynamics and reactive potentials.

Relaxation of a High-Energy Quasiparticle in a One-Dimensional Bose Gas

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

Tan, Shina; Glazman, Leonid I.; Pustilnik, Michael

2010-08-27

We evaluate the relaxation rate of high-energy quasiparticles in a weakly interacting one-dimensional Bose gas. Unlike in higher dimensions, the rate is a nonmonotonic function of temperature, with a maximum at the crossover to the state of suppressed density fluctuations. At the maximum, the relaxation rate may significantly exceed its zero-temperature value. We also find the dependence of the differential inelastic scattering rate on the transferred energy. This rate yields information about temperature dependence of local pair correlations.

Thermal conductivity behavior of boron carbides

NASA Technical Reports Server (NTRS)

Wood, C.; Zoltan, A.; Emin, D.; Gray, P. E.

1983-01-01

Knowledge of the thermal conductivity of boron carbides is necessary to evaluate its potential for high temperature thermoelectric energy conversion applications. The thermal diffusivity of hot pressed boron carbide B/sub 1-x/C/sub x/ samples as a function of composition, temperature and temperature cycling was measured. These data in concert with density and specific heat data yield the thermal conductivities of these materials. The results in terms of a structural model to explain the electrical transport data and novel mechanisms for thermal conduction are discussed.

Perspectives on the Growth of High Edge Density Carbon Nanostructures: Transitions from Vertically Oriented Graphene Nanosheets to Graphenated Carbon Nanotubes

PubMed Central

2015-01-01

Insights into the growth of high edge density carbon nanostructures were achieved by a systematic parametric study of plasma-enhanced chemical vapor deposition (PECVD). Such structures are important for electrode performance in a variety of applications such as supercapacitors, neural stimulation, and electrocatalysis. A morphological trend was observed as a function of temperature whereby graphenated carbon nanotubes (g-CNTs) emerged as an intermediate structure between carbon nanotubes (CNTs) at lower temperatures and vertically oriented carbon nanosheets (CNS), composed of few-layered graphene, at higher temperatures. This is the first time that three distinct morphologies and dimensionalities of carbon nanostructures (i.e., 1D CNTs, 2D CNSs, and 3D g-CNTs) have been synthesized in the same reaction chamber by varying only a single parameter (temperature). A design of experiments (DOE) approach was utilized to understand the range of growth permitted in a microwave PECVD reactor, with a focus on identifying graphenated carbon nanotube growth within the process space. Factors studied in the experimental design included temperature, gas ratio, catalyst thickness, pretreatment time, and deposition time. This procedure facilitates predicting and modeling high edge density carbon nanostructure characteristics under a complete range of growth conditions that yields various morphologies of nanoscale carbon. Aside from the morphological trends influenced by temperature, a relationship between deposition temperature and specific capacitance emerged from the DOE study. Transmission electron microscopy was also used to understand the morphology and microstructure of the various high edge density structures. From these results, a new graphene foliate formation mechanism is proposed for synthesis of g-CNTs in a single deposition process. PMID:25089165

A Two-Fluid, MHD Coronal Model

NASA Technical Reports Server (NTRS)

Suess, Steven T.; Wang, A.-H.; Wu, S. T.; Poletto, G.; McComas, D. J.

1998-01-01

We describe first results from a numerical two-fluid MHD model of the global structure of the solar corona. The model is two-fluid in the sense that it accounts for the collisional energy exchange between protons and electrons. As in our single-fluid model, volumetric heat and momentum sources are required to produce high speed wind from coronal holes, low speed wind above streamers, and mass fluxes similar to the empirical solar wind. By specifying different proton and electron heating functions we obtain a high proton temperature in the coronal hole and a relatively low proton temperature in the streamer (in comparison with the electron temperature). This is consistent with inferences from SOHO/UVCS, and with the Ulysses/SWOOPS proton and electron temperature measurements which we show from the fast latitude scan. The density in the coronal hole between 2 solar radii and 5 solar radii (2RS and 5RS) is similar to the density reported from SPARTAN 201-01 measurements by Fisher and Guhathakurta. The proton mass flux scaled to 1 AU is 2.4 x 10(exp 8)/sq cm s, which is consistent with Ulysses observations. Inside the closed field region, the density is sufficiently high so that the simulation gives equal proton and electron temperatures due to the high collision rate. In open field regions (in the coronal hole and above the streamer) the proton and electron temperatures differ by varying amounts. In the streamer, the temperature and density are similar to those reported empirically by Li et al and the plasma beta is larger than unity everywhere above approx. 1.5 R(sub s), as it is in all other MHD coronal streamer models.

A thermodynamic model to predict electron mobility in superfluid helium.

PubMed

Aitken, Frédéric; Volino, Ferdinand; Mendoza-Luna, Luis Guillermo; Haeften, Klaus von; Eloranta, Jussi

2017-06-21

Electron mobility in superfluid helium is modeled between 0.1 and 2.2 K by a van der Waals-type thermodynamic equation of state, which relates the free volume of solvated electrons to temperature, density, and phase dependent internal pressure. The model is first calibrated against known electron mobility reference data along the saturated vapor pressure line and then validated to reproduce the existing mobility literature values as a function of pressure and temperature with at least 10% accuracy. Four different electron mobility regimes are identified: (1) Landau critical velocity limit (T ≈ 0), (2) mobility limited by thermal phonons (T < 0.6 K), (3) thermal phonon and discrete roton scattering ("roton gas") limited mobility (0.6 K < T < 1.2 K), and (4) the viscous liquid ("roton continuum") limit (T > 1.2 K) where the ion solvation structure directly determines the mobility. In the latter regime, the Stokes equation can be used to estimate the hydrodynamic radius of the solvated electron based on its mobility and fluid viscosity. To account for the non-continuum behavior appearing below 1.2 K, the temperature and density dependent Millikan-Cunningham factor is introduced. The hydrodynamic electron bubble radii predicted by the present model appear generally larger than the solvation cavity interface barycenter values obtained from density functional theory (DFT) calculations. Based on the classical Stokes law, this difference can arise from the variation of viscosity and flow characteristics around the electron. The calculated DFT liquid density profiles show distinct oscillations at the vacuum/liquid interface, which increase the interface rigidity.

High temperature insulation materials for reradiative thermal protection systems

NASA Technical Reports Server (NTRS)

Hughes, T. A.

1972-01-01

Results are presented of a two year program to evaluate packaged thermal insulations for use under a metallic radiative TPS of a shuttle orbiter vehicle. Evaluations demonstrated their survival for up to 100 mission reuse cycles under shuttle acoustic and thermal loads with peak temperatures of 1000 F, 1800 F, 2000 F, 2200 F and 2500 F. The specimens were composed of low density refractory fiber felts, packaged in thin gage metal foils. In addition, studies were conducted on the venting requirements of the packages, salt spray resistance of the metal foils, and the thermal conductivity of many of the insulations as a function of temperature and ambient air pressure. Data is also presented on the radiant energy transport through insulations, and back-scattering coefficients were experimentally determined as a function of source temperature.

Physical Properties and Thermal Decomposition of Aqueous Solutions of 2-Amino-2-hydroxymethyl-1, 3-propanediol (AHPD)

NASA Astrophysics Data System (ADS)

Murshid, Ghulam; Shariff, Azmi Mohd; Lau, K. K.; Bustam, Mohammad Azmi; Ahmad, Faizan

2011-10-01

Physical properties such as density, viscosity, refractive index, surface tension, and thermal stability of 2-amino-2-hydroxymethyl-1,3-propanediol (AHPD) were experimentally measured. All the experimental measurements were made over a wide range of temperatures from (298.15 to 333.15) K and AHPD concentrations of (1, 7, 13, 19, and 25) mass%. An overall decrease in all the measured physical properties was observed with increasing temperature. The experimental results are presented as a function of temperature and AHPD mass fraction. All the measured physical properties were correlated as a function of temperature. Thermal decomposition of pure and aqueous solutions of AHPD was investigated using a thermo-gravimetric analyzer (TGA) at a heating rate of 10 K · min-1.

Why do gallium clusters have a higher melting point than the bulk?

PubMed

Chacko, S; Joshi, Kavita; Kanhere, D G; Blundell, S A

2004-04-02

Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [Phys. Rev. Lett. 91, 215508 (2003)

40 CFR 60.424 - Test methods and procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... to conduct the run, liter/min. B=acid density (a function of acid strength and temperature), g/cc. C=acid strength, decimal fraction. K1/4=conversion factor, 0.0808 (Mg-min-cc)/(g-hr-liter) [0.0891 (ton...

40 CFR 60.424 - Test methods and procedures.

Code of Federal Regulations, 2012 CFR

2012-07-01

... to conduct the run, liter/min. B=acid density (a function of acid strength and temperature), g/cc. C=acid strength, decimal fraction. K1/4=conversion factor, 0.0808 (Mg-min-cc)/(g-hr-liter) [0.0891 (ton...

40 CFR 60.424 - Test methods and procedures.

Code of Federal Regulations, 2013 CFR

2013-07-01

... to conduct the run, liter/min. B=acid density (a function of acid strength and temperature), g/cc. C=acid strength, decimal fraction. K1/4=conversion factor, 0.0808 (Mg-min-cc)/(g-hr-liter) [0.0891 (ton...

The effective temperature for the thermal fluctuations in hot Brownian motion

NASA Astrophysics Data System (ADS)

Srivastava, Mayank; Chakraborty, Dipanjan

2018-05-01

We revisit the effective parameter description of hot Brownian motion—a scenario where a colloidal particle is kept at an elevated temperature than the ambient fluid. Due to the time scale separation between heat diffusion and particle motion, a stationary halo of hot fluid is carried along with the particle resulting in a spatially varying comoving temperature and viscosity profile. The resultant Brownian motion in the overdamped limit can be well described by a Langevin equation with effective parameters such as effective temperature THBM and friction coefficient ζHBM that quantifies the thermal fluctuations and the diffusivity of the particle. These parameters can exactly be calculated using the framework of fluctuating hydrodynamics and require the knowledge of the complete flow field and the temperature field around the particle. Additionally, it was also observed that configurational and kinetic degrees of freedom admit to different effective temperatures, THB M x and THB M v, respectively, with the former predicted accurately from fluctuating hydrodynamics. A more rigorous calculation by Falasco et al. [Phys. Rev. E 90, 032131-10 (2014)] extends the overdamped description to a generalized Langevin equation where the effective temperature becomes frequency dependent and consequently, for any temperature measurement from a Brownian trajectory requires the knowledge of this frequency dependence. We use this framework to expand on the earlier work and look at the first order correction to the limiting values in the hydrodynamic limit and the kinetic limit. We use the linearized Stokes equation and a constant viscosity approximation to calculate the dissipation function in the fluid. The effective temperature is calculated from the weighted average of the temperature field with the dissipation function. Further, we provide a closed form analytical result for effective temperature in the small as well as high frequency limit. Since hot Brownian motion can be used to probe the local environment in complex systems, we have also calculated the effective diffusivity of the particle in the small frequency limit. To look into the kinetic temperature, the velocity autocorrelation function is computed from the generalized Langevin equation and the Wiener-Khinchine theorem and numerically integrated to evaluate THB M v as a function of the ratio of particle density and fluid density ρP/ρ0. The two limiting cases of ρP/ρ0 → 0 and ρP/ρ0 → ∞ is also discussed.

A 3D particle Monte Carlo approach to studying nucleation

NASA Astrophysics Data System (ADS)

Köhn, Christoph; Enghoff, Martin Bødker; Svensmark, Henrik

2018-06-01

The nucleation of sulphuric acid molecules plays a key role in the formation of aerosols. We here present a three dimensional particle Monte Carlo model to study the growth of sulphuric acid clusters as well as its dependence on the ambient temperature and the initial particle density. We initiate a swarm of sulphuric acid-water clusters with a size of 0.329 nm with densities between 107 and 108 cm-3 at temperatures between 200 and 300 K and a relative humidity of 50%. After every time step, we update the position of particles as a function of size-dependent diffusion coefficients. If two particles encounter, we merge them and add their volumes and masses. Inversely, we check after every time step whether a polymer evaporates liberating a molecule. We present the spatial distribution as well as the size distribution calculated from individual clusters. We also calculate the nucleation rate of clusters with a radius of 0.85 nm as a function of time, initial particle density and temperature. The nucleation rates obtained from the presented model agree well with experimentally obtained values and those of a numerical model which serves as a benchmark of our code. In contrast to previous nucleation models, we here present for the first time a code capable of tracing individual particles and thus of capturing the physics related to the discrete nature of particles.

Influence of excitation frequency on the metastable atoms and electron energy distribution function in a capacitively coupled argon discharge

NASA Astrophysics Data System (ADS)

Sharma, S.; Sirse, N.; Turner, M. M.; Ellingboe, A. R.

2018-06-01

One-dimensional particle-in-cell simulation is used to simulate the capacitively coupled argon plasma for a range of excitation frequency from 13.56 MHz to 100 MHz. The argon chemistry set can, selectively, include two metastable levels enabling multi-step ionization and metastable pooling. The results show that the plasma density decreases when metastable atoms are included with higher discrepancy at a higher excitation frequency. The contribution of multistep ionization to the overall density increases with the excitation frequency. The electron temperature increases with the inclusion of metastable atoms and decreases with the excitation frequency. At a lower excitation frequency, the density of Ar** (3p5 4p, 13.1 eV) is higher than that of Ar* (3p5 4s, 11.6 eV), whereas at higher excitation frequencies, the Ar* (3p5 4s, 11.6 eV) is the dominant metastable atom. The metastable and electron temperature profile evolve from a parabolic profile at a lower excitation frequency to a saddle type profile at a higher excitation frequency. With metastable, the electron energy distribution function (EEDF) changes its shape from Druyvesteyn type, at a low excitation frequency, to bi-Maxwellian, at a high frequency plasma excitation; however, a three-temperature EEDF is observed without metastable atoms.

Linking functional response and bioenergetics to estimate juvenile salmon growth in a reservoir food web.

PubMed

Haskell, Craig A; Beauchamp, David A; Bollens, Stephen M

2017-01-01

Juvenile salmon (Oncorhynchus spp.) use of reservoir food webs is understudied. We examined the feeding behavior of subyearling Chinook salmon (O. tshawytscha) and its relation to growth by estimating the functional response of juvenile salmon to changes in the density of Daphnia, an important component of reservoir food webs. We then estimated salmon growth across a broad range of water temperatures and daily rations of two primary prey, Daphnia and juvenile American shad (Alosa sapidissima) using a bioenergetics model. Laboratory feeding experiments yielded a Type-II functional response curve: C = 29.858 P *(4.271 + P)-1 indicating that salmon consumption (C) of Daphnia was not affected until Daphnia densities (P) were < 30 · L-1. Past field studies documented Daphnia densities in lower Columbia River reservoirs of < 3 · L-1 in July but as high as 40 · L-1 in August. Bioenergetics modeling indicated that subyearlings could not achieve positive growth above 22°C regardless of prey type or consumption rate. When feeding on Daphnia, subyearlings could not achieve positive growth above 20°C (water temperatures they commonly encounter in the lower Columbia River during summer). At 16-18°C, subyearlings had to consume about 27,000 Daphnia · day-1 to achieve positive growth. However, when feeding on juvenile American shad, subyearlings had to consume 20 shad · day-1 at 16-18°C, or at least 25 shad · day-1 at 20°C to achieve positive growth. Using empirical consumption rates and water temperatures from summer 2013, subyearlings exhibited negative growth during July (-0.23 to -0.29 g · d-1) and August (-0.05 to -0.07 g · d-1). By switching prey from Daphnia to juvenile shad which have a higher energy density, subyearlings can partially compensate for the effects of higher water temperatures they experience in the lower Columbia River during summer. However, achieving positive growth as piscivores requires subyearlings to feed at higher consumption rates than they exhibited empirically. While our results indicate compromised growth in reservoir habitats, the long-term repercussions to salmon populations in the Columbia River Basin are unknown.

Growth and characterization of high current density, high-speed InAs/AlSb resonant tunneling diodes

NASA Technical Reports Server (NTRS)

Soderstrom, J. R.; Brown, E. R.; Parker, C. D.; Mahoney, L. J.; Yao, J. Y.

1991-01-01

InAs/AlSb double-barrier resonant tunneling diodes with peak current densities up to 370,000 A/sq cm and high peak-to-valley current ratios of 3.2 at room temperature have been fabricated. The peak current density is well-explained by a stationary-state transport model with the two-band envelope function approximation. The valley current density predicted by this model is less than the experimental value by a factor that is typical of the discrepancy found in other double-barrier structures. It is concluded that threading dislocations are largely inactive in the resonant tunneling process.

Dynamic density functional theory with hydrodynamic interactions: theoretical development and application in the study of phase separation in gas-liquid systems.

PubMed

Kikkinides, E S; Monson, P A

2015-03-07

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van der Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.

Dynamic density functional theory with hydrodynamic interactions: Theoretical development and application in the study of phase separation in gas-liquid systems

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

Kikkinides, E. S.; Monson, P. A.

Building on recent developments in dynamic density functional theory, we have developed a version of the theory that includes hydrodynamic interactions. This is achieved by combining the continuity and momentum equations eliminating velocity fields, so the resulting model equation contains only terms related to the fluid density and its time and spatial derivatives. The new model satisfies simultaneously continuity and momentum equations under the assumptions of constant dynamic or kinematic viscosity and small velocities and/or density gradients. We present applications of the theory to spinodal decomposition of subcritical temperatures for one-dimensional and three-dimensional density perturbations for both a van dermore » Waals fluid and for a lattice gas model in mean field theory. In the latter case, the theory provides a hydrodynamic extension to the recently studied dynamic mean field theory. We find that the theory correctly describes the transition from diffusive phase separation at short times to hydrodynamic behaviour at long times.« less

Assessing exchange-correlation functionals for elasticity and thermodynamics of α -ZrW2O8 : A density functional perturbation theory study

NASA Astrophysics Data System (ADS)

Weck, Philippe F.; Kim, Eunja; Greathouse, Jeffery A.; Gordon, Margaret E.; Bryan, Charles R.

2018-04-01

Elastic and thermodynamic properties of negative thermal expansion (NTE) α -ZrW2O8 have been calculated using PBEsol and PBE exchange-correlation functionals within the framework of density functional perturbation theory (DFPT). Measured elastic constants are reproduced within ∼ 2 % with PBEsol and ∼ 6 % with PBE. The thermal evolution of the Grüneisen parameter computed within the quasi-harmonic approximation exhibits negative values below the Debye temperature, consistent with observation. The standard molar heat capacity is predicted to be CP0 = 192.2 and 193.8 J mol-1K-1 with PBEsol and PBE, respectively. These results suggest superior accuracy of DFPT/PBEsol for studying the lattice dynamics, elasticity and thermodynamics of NTE materials.

Reference Correlation for the Viscosity of Carbon Dioxide

NASA Astrophysics Data System (ADS)

Laesecke, Arno; Muzny, Chris D.

2017-03-01

A comprehensive database of experimental and computed data for the viscosity of carbon dioxide (CO2) was compiled and a new reference correlation was developed. Literature results based on an ab initio potential energy surface were the foundation of the correlation of the viscosity in the limit of zero density in the temperature range from 100 to 2000 K. Guided symbolic regression was employed to obtain a new functional form that extrapolates correctly to 0 and to 10 000 K. Coordinated measurements at low density made it possible to implement the temperature dependence of the Rainwater-Friend theory in the linear-in-density viscosity term. The residual viscosity could be formulated with a scaling term ργ/T, the significance of which was confirmed by symbolic regression. The final viscosity correlation covers temperatures from 100 to 2000 K for gaseous CO2 and from 220 to 700 K with pressures along the melting line up to 8000 MPa for compressed and supercritical liquid states. The data representation is more accurate than with the previous correlations, and the covered pressure and temperature range is significantly extended. The critical enhancement of the viscosity of CO2 is included in the new correlation.

Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation.

PubMed

Tang, Ping-Han; Wu, Ten-Ming; Yen, Tsung-Wen; Lai, S K; Hsu, P J

2011-09-07

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I(j) which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) exhibit features that may be used to deduce T(m), which turns out to agree very well with those inferred from the power spectral density and specific heat. © 2011 American Institute of Physics

Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

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

Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

2014-06-14

Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3{sup ¯}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to bemore » the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3{sup ¯} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.« less

Plasma dynamics near critical density inferred from direct measurements of laser hole boring

NASA Astrophysics Data System (ADS)

Gong, Chao; Tochitsky, Sergei Ya.; Fiuza, Frederico; Pigeon, Jeremy J.; Joshi, Chan

2016-06-01

We have used multiframe picosecond optical interferometry to make direct measurements of the hole boring velocity, vHB, of the density cavity pushed forward by a train of C O2 laser pulses in a near critical density helium plasma. As the pulse train intensity rises, the increasing radiation pressure of each pulse pushes the density cavity forward and the plasma electrons are strongly heated. After the peak laser intensity, the plasma pressure exerted by the heated electrons strongly impedes the hole boring process and the vHB falls rapidly as the laser pulse intensity falls at the back of the laser pulse train. A heuristic theory is presented that allows the estimation of the plasma electron temperature from the measurements of the hole boring velocity. The measured values of vHB, and the estimated values of the heated electron temperature as a function of laser intensity are in reasonable agreement with those obtained from two-dimensional numerical simulations.

The solar flare iron line to continuum ratio and the coronal abundances of iron and helium

NASA Technical Reports Server (NTRS)

Mckenzie, D. L.

1975-01-01

Narrow band Ross filter measurements of the Fe 25 line flux around 0.185 nm and simultaneous broadband measurements during a solar flare were used to determine the relationship between the solar coronal abundances of iron and helium. The Fe 25 ion population was also determined as a function of time. The proportional counter and the Ross filter on OSO-7 were utilized. The data were analyzed under the separate assumptions that (1) the electron density was high enough that a single temperature could characterize the continuum spectrum and the ionization equilibrium, and that (2) the electron density was low so that the ion populations trailed the electron temperature in time. It was found that the density was at least 5x10 to the 9th power, and that the high density assumption was valid. It was also found that the iron abundance is 0.000011 for a helium abundance of 0.2, relative to hydrogen.

Plasma dynamics near critical density inferred from direct measurements of laser hole boring

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

Gong, Chao; Tochitsky, Sergei Ya.; Fiuza, Frederico

Here, we use multiframe picosecond optical interferometry to make direct measurements of the hole boring velocity, vHB, of the density cavity pushed forward by a train of CO 2 laser pulses in a near critical density helium plasma. As the pulse train intensity rises, the increasing radiation pressure of each pulse pushes the density cavity forward and the plasma electrons are strongly heated. After the peak laser intensity, the plasma pressure exerted by the heated electrons strongly impedes the hole boring process and the vHB falls rapidly as the laser pulse intensity falls at the back of the laser pulsemore » train. We present a heuristic theory that allows the estimation of the plasma electron temperature from the measurements of the hole boring velocity. Furthermore, the measured values of v HB, and the estimated values of the heated electron temperature as a function of laser intensity are in reasonable agreement with those obtained from two-dimensional numerical simulations.« less

Probing density and spin correlations in two-dimensional Hubbard model with ultracold fermions

NASA Astrophysics Data System (ADS)

Chan, Chun Fai; Drewes, Jan Henning; Gall, Marcell; Wurz, Nicola; Cocchi, Eugenio; Miller, Luke; Pertot, Daniel; Brennecke, Ferdinand; Koehl, Michael

2017-04-01

Quantum gases of interacting fermionic atoms in optical lattices is a promising candidate to study strongly correlated quantum phases of the Hubbard model such as the Mott-insulator, spin-ordered phases, or in particular d-wave superconductivity. We experimentally realise the two-dimensional Hubbard model by loading a quantum degenerate Fermi gas of 40 K atoms into a three-dimensional optical lattice geometry. High-resolution absorption imaging in combination with radiofrequency spectroscopy is applied to spatially resolve the atomic distribution in a single 2D layer. We investigate in local measurements of spatial correlations in both the density and spin sector as a function of filling, temperature and interaction strength. In the density sector, we compare the local density fluctuations and the global thermodynamic quantities, and in the spin sector, we observe the onset of non-local spin correlation, signalling the emergence of the anti-ferromagnetic phase. We would report our recent experimental endeavours to investigate further down in temperature in the spin sector.

Plasma dynamics near critical density inferred from direct measurements of laser hole boring.

PubMed

Gong, Chao; Tochitsky, Sergei Ya; Fiuza, Frederico; Pigeon, Jeremy J; Joshi, Chan

2016-06-01

We have used multiframe picosecond optical interferometry to make direct measurements of the hole boring velocity, v_{HB}, of the density cavity pushed forward by a train of CO_{2} laser pulses in a near critical density helium plasma. As the pulse train intensity rises, the increasing radiation pressure of each pulse pushes the density cavity forward and the plasma electrons are strongly heated. After the peak laser intensity, the plasma pressure exerted by the heated electrons strongly impedes the hole boring process and the v_{HB} falls rapidly as the laser pulse intensity falls at the back of the laser pulse train. A heuristic theory is presented that allows the estimation of the plasma electron temperature from the measurements of the hole boring velocity. The measured values of v_{HB}, and the estimated values of the heated electron temperature as a function of laser intensity are in reasonable agreement with those obtained from two-dimensional numerical simulations.

Plasma dynamics near critical density inferred from direct measurements of laser hole boring

DOE PAGES

Gong, Chao; Tochitsky, Sergei Ya.; Fiuza, Frederico; ...

2017-06-24

Here, we use multiframe picosecond optical interferometry to make direct measurements of the hole boring velocity, vHB, of the density cavity pushed forward by a train of CO 2 laser pulses in a near critical density helium plasma. As the pulse train intensity rises, the increasing radiation pressure of each pulse pushes the density cavity forward and the plasma electrons are strongly heated. After the peak laser intensity, the plasma pressure exerted by the heated electrons strongly impedes the hole boring process and the vHB falls rapidly as the laser pulse intensity falls at the back of the laser pulsemore » train. We present a heuristic theory that allows the estimation of the plasma electron temperature from the measurements of the hole boring velocity. Furthermore, the measured values of v HB, and the estimated values of the heated electron temperature as a function of laser intensity are in reasonable agreement with those obtained from two-dimensional numerical simulations.« less

Charge-density-wave partial gap opening in quasi-2D KMo 6O 17 purple bronze studied by angle resolved photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Valbuena, M. A.; Avila, J.; Pantin, V.; Drouard, S.; Guyot, H.; Asensio, M. C.

2006-05-01

Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo 6O 17 purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ˜40 K well below the Peierls transition temperature for this material, with CDW transition temperature TCDW ˜120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative kF point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, EF, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K 0.3MoO 3 blue bronze.

Improved analysis techniques for cylindrical and spherical double probes.

PubMed

Beal, Brian; Johnson, Lee; Brown, Daniel; Blakely, Joseph; Bromaghim, Daron

2012-07-01

A versatile double Langmuir probe technique has been developed by incorporating analytical fits to Laframboise's numerical results for ion current collection by biased electrodes of various sizes relative to the local electron Debye length. Application of these fits to the double probe circuit has produced a set of coupled equations that express the potential of each electrode relative to the plasma potential as well as the resulting probe current as a function of applied probe voltage. These equations can be readily solved via standard numerical techniques in order to determine electron temperature and plasma density from probe current and voltage measurements. Because this method self-consistently accounts for the effects of sheath expansion, it can be readily applied to plasmas with a wide range of densities and low ion temperature (T(i)/T(e) ≪ 1) without requiring probe dimensions to be asymptotically large or small with respect to the electron Debye length. The presented approach has been successfully applied to experimental measurements obtained in the plume of a low-power Hall thruster, which produced a quasineutral, flowing xenon plasma during operation at 200 W on xenon. The measured plasma densities and electron temperatures were in the range of 1 × 10(12)-1 × 10(17) m(-3) and 0.5-5.0 eV, respectively. The estimated measurement uncertainty is +6%∕-34% in density and +∕-30% in electron temperature.

The radial gradients and collisional properties of solar wind electrons

NASA Technical Reports Server (NTRS)

Ogilvie, K. W.; Scudder, J. D.

1978-01-01

The plasma electron detector on Mariner 10 is used to obtain measurements of electron density and temperature in the interplanetary medium between heliocentric distances of 0.85 and 0.45 AU. The observations show quantitatively that the core of the electron distribution function can be described as collisional at least for radial distances within 1 AU, since with a very few well-marked exceptions associated with high-speed streams, the Coulomb collisional momentum relaxation length is less than the density scale height at all times and all radial distances at which data were obtained. It is found that the Coulomb energy exchange collisions between the core and the (test) halo population are negligible. The power law exponent of the core temperature is about -0.3, whereas the halo temperature is almost independent of heliocentric distance.

Critical current density and vortex pinning in tetragonal FeS 1 ₋ x Se x ( x = 0 , 0.06 )

DOE PAGES

Wang, Aifeng; Wu, Lijun; Ivanovski, V. N.; ...

2016-09-07

Here we report critical current density (J c) in tetragonal FeS single crystals, similar to iron-based superconductors with much higher superconducting critical temperatures (T c). The J c is enhanced three times by 6% Se doping. We observe scaling of the normalized vortex pinning force as a function of reduced field at all temperatures. Vortex pinning in FeS and FeS 0.94Se 0.06 shows contribution of core-normal surfacelike pinning. Lastly, reduced temperature dependence of J c indicates that dominant interaction of vortex cores and pinning centers is via scattering of charge carriers with reduced mean free path (δl), in contrast tomore » K xFe 2₋ySe 2 where spatial variations in T c (δT c) prevails.« less

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

Li, Meimei; Wang, Leyun; Almer, Jonathan D.

Deformation processes in Grade 91 (Fe–9%Cr–1%Mo–V,Nb) and Grade 92 (Fe–9%Cr–0.5%Mo–2%W–V,Nb) ferritic–martensitic steels were investigated at temperatures between 20 and 650 °C using high-energy synchrotron X-ray diffraction with in situ thermal–mechanical loading. The change of the dislocation density with strain was quantified by X-ray diffraction line profile analysis complemented by transmission electron microscopy measurements. The relationship between dislocation density and strain during uniform deformation was described by a dislocation model, and two critical materials parameters, namely dislocation mean free path and dynamic recovery coefficient, were determined as a function of temperature. Effects of alloy chemistry, thermal–mechanical treatment and temperature on themore » tensile deformation process in Grade 91 and Grade 92 steels can be well understood by the dislocation evolution behavior.« less

Sampling strategies for subsampled segmented EPI PRF thermometry in MR guided high intensity focused ultrasound

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

Odéen, Henrik, E-mail: h.odeen@gmail.com; Diakite, Mahamadou; Todd, Nick

2014-09-15

Purpose: To investigate k-space subsampling strategies to achieve fast, large field-of-view (FOV) temperature monitoring using segmented echo planar imaging (EPI) proton resonance frequency shift thermometry for MR guided high intensity focused ultrasound (MRgHIFU) applications. Methods: Five different k-space sampling approaches were investigated, varying sample spacing (equally vs nonequally spaced within the echo train), sampling density (variable sampling density in zero, one, and two dimensions), and utilizing sequential or centric sampling. Three of the schemes utilized sequential sampling with the sampling density varied in zero, one, and two dimensions, to investigate sampling the k-space center more frequently. Two of the schemesmore » utilized centric sampling to acquire the k-space center with a longer echo time for improved phase measurements, and vary the sampling density in zero and two dimensions, respectively. Phantom experiments and a theoretical point spread function analysis were performed to investigate their performance. Variable density sampling in zero and two dimensions was also implemented in a non-EPI GRE pulse sequence for comparison. All subsampled data were reconstructed with a previously described temporally constrained reconstruction (TCR) algorithm. Results: The accuracy of each sampling strategy in measuring the temperature rise in the HIFU focal spot was measured in terms of the root-mean-square-error (RMSE) compared to fully sampled “truth.” For the schemes utilizing sequential sampling, the accuracy was found to improve with the dimensionality of the variable density sampling, giving values of 0.65 °C, 0.49 °C, and 0.35 °C for density variation in zero, one, and two dimensions, respectively. The schemes utilizing centric sampling were found to underestimate the temperature rise, with RMSE values of 1.05 °C and 1.31 °C, for variable density sampling in zero and two dimensions, respectively. Similar subsampling schemes with variable density sampling implemented in zero and two dimensions in a non-EPI GRE pulse sequence both resulted in accurate temperature measurements (RMSE of 0.70 °C and 0.63 °C, respectively). With sequential sampling in the described EPI implementation, temperature monitoring over a 192 × 144 × 135 mm{sup 3} FOV with a temporal resolution of 3.6 s was achieved, while keeping the RMSE compared to fully sampled “truth” below 0.35 °C. Conclusions: When segmented EPI readouts are used in conjunction with k-space subsampling for MR thermometry applications, sampling schemes with sequential sampling, with or without variable density sampling, obtain accurate phase and temperature measurements when using a TCR reconstruction algorithm. Improved temperature measurement accuracy can be achieved with variable density sampling. Centric sampling leads to phase bias, resulting in temperature underestimations.« less

Remote-sensing gas measurements with coherent Rayleigh-Brillouin scattering

DOE PAGES

Gerakis, A.; Shneider, M. N.; Stratton, B. C.

2016-07-21

Here, we measure the coherent Rayleigh-Brillouin scattering (CRBS) signal integral as a function of the recorded gas pressure in He, Co 2, SF 6, and air, and confirm the already established quadratic dependence of the signal on the gas density. Finally, we propose the use of CRBS as an effective diagnostic for the remote measurement of gas' density (pressure) and temperature, as well as polarizability, for gases of known composition.

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

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

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

Kovalev, V. M.; Chaplik, A. V., E-mail: chaplik@isp.nsc.ru

2016-03-15

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas dragmore » by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.« less

Evaluating the Sources of Graphene’s Resistivity Using Differential Conductance

DOE PAGES

Somphonsane, R.; Ramamoorthy, H.; He, G.; ...

2017-09-04

We explore the contributions to the electrical resistance of monolayer and bilayer graphene, revealing transitions between different regimes of charge carrier scattering. In monolayer graphene at low densities, a nonmonotonic variation of the resistance is observed as a function of temperature. Such behaviour is consistent with the influence of scattering from screened Coulomb impurities. At higher densities, the resistance instead varies in a manner consistent with the influence of scattering from acoustic and optical phonons. The crossover from phonon-, to charged-impurity, limited conduction occurs once the concentration of gate-induced carriers is reduced below that of the residual carriers. In bilayermore » graphene, the resistance exhibits a monotonic decrease with increasing temperature for all densities, with the importance of short-range impurity scattering resulting in a “universal” density-independent (scaled) conductivity at high densities. At lower densities, the conductivity deviates from this universal curve, pointing to the importance of thermal activation of carriers out of charge puddles. These various assignments, in both systems, are made possible by an approach of “differential-conductance mapping”, which allows us to suppress quantum corrections to reveal the underlying mechanisms governing the resistivity.« less

Evaluating the Sources of Graphene’s Resistivity Using Differential Conductance

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

Somphonsane, R.; Ramamoorthy, H.; He, G.

We explore the contributions to the electrical resistance of monolayer and bilayer graphene, revealing transitions between different regimes of charge carrier scattering. In monolayer graphene at low densities, a nonmonotonic variation of the resistance is observed as a function of temperature. Such behaviour is consistent with the influence of scattering from screened Coulomb impurities. At higher densities, the resistance instead varies in a manner consistent with the influence of scattering from acoustic and optical phonons. The crossover from phonon-, to charged-impurity, limited conduction occurs once the concentration of gate-induced carriers is reduced below that of the residual carriers. In bilayermore » graphene, the resistance exhibits a monotonic decrease with increasing temperature for all densities, with the importance of short-range impurity scattering resulting in a “universal” density-independent (scaled) conductivity at high densities. At lower densities, the conductivity deviates from this universal curve, pointing to the importance of thermal activation of carriers out of charge puddles. These various assignments, in both systems, are made possible by an approach of “differential-conductance mapping”, which allows us to suppress quantum corrections to reveal the underlying mechanisms governing the resistivity.« less

Barium-Dispenser Thermionic Cathode

NASA Technical Reports Server (NTRS)

Wintucky, Edwin G.; Green, M.; Feinleib, M.

1989-01-01

Improved reservoir cathode serves as intense source of electrons required for high-frequency and often high-output-power, linear-beam tubes, for which long operating lifetime important consideration. High emission-current densities obtained through use of emitting surface of relatively-low effective work function and narrow work-function distribution, consisting of coat of W/Os deposited by sputtering. Lower operating temperatures and enhanced electron emission consequently possible.

Energy distribution functions of kilovolt ions in a modified Penning discharge

NASA Technical Reports Server (NTRS)

Roth, J. R.

1972-01-01

The distribution function of ion energy parallel to the magnetic field of a Penning discharge was measured with a retarding potential energy analyzer. Simultaneous measurements of the ion energy distribution function perpendicular to the magnetic field were made with a charge-exchange neutral detector. The ion energy distribution functions are approximately Maxwellian, and their kinetic temperatures are equal within experimental error. This suggests that turbulent processes previously observed Maxwellianize the velocity distribution along a radius in velocity space, and result in an isotropic energy distribution. The kinetic temperatures are on the order of kilovolts, and the tails of the ion energy distribution functions are Maxwellian up to a factor of 7 e-folds in energy. When the distributions depart from Maxwellian, they are enhanced above the Maxwellian tail. Above densities of about 10 to the 10th power particles/cc, this enhancement appears to be the result of a second, higher temperature Maxwellian distribution. At these high particle energies, only the ions perpendicular to the magnetic field lines were investigated.

Magnetic susceptibility in the normal phase of Bi2Sr2CaCu2O8+δ single crystals

NASA Astrophysics Data System (ADS)

Lopes, Lutiene F.; Peña, J. Paola; Schaf, Jacob; Tumelero, Milton A.; Vieira, Valdemar N.; Pureur, Paulo

2018-05-01

We report on measurements of the c-axis component of the magnetic susceptibility in the normal phase of several single crystal samples of the Bi2Sr2CaCu2O8+δ cuprate superconductor. These crystal were submitted to appropriate heat treatments so that the density of hole carriers could be varied in an extended region of the superconducting dome. In general, the measured susceptibility shows significant temperature dependence, which was attributed to the pseudogap phenomenon. The results were interpreted with basis on a phenomenological model that allows the determination of the pseudogap characteristic temperature T* as a function of the carrier density.

Strongly Enhanced Tunneling at Total Charge Neutrality in Double-Bilayer Graphene-WSe_{2} Heterostructures.

PubMed

Burg, G William; Prasad, Nitin; Kim, Kyounghwan; Taniguchi, Takashi; Watanabe, Kenji; MacDonald, Allan H; Register, Leonard F; Tutuc, Emanuel

2018-04-27

We report the experimental observation of strongly enhanced tunneling between graphene bilayers through a WSe_{2} barrier when the graphene bilayers are populated with carriers of opposite polarity and equal density. The enhanced tunneling increases sharply in strength with decreasing temperature, and the tunneling current exhibits a vertical onset as a function of interlayer voltage at a temperature of 1.5 K. The strongly enhanced tunneling at overall neutrality departs markedly from single-particle model calculations that otherwise match the measured tunneling current-voltage characteristics well, and suggests the emergence of a many-body state with condensed interbilayer excitons when electrons and holes of equal densities populate the two layers.

Strongly Enhanced Tunneling at Total Charge Neutrality in Double-Bilayer Graphene-WSe2 Heterostructures

NASA Astrophysics Data System (ADS)

Burg, G. William; Prasad, Nitin; Kim, Kyounghwan; Taniguchi, Takashi; Watanabe, Kenji; MacDonald, Allan H.; Register, Leonard F.; Tutuc, Emanuel

2018-04-01

We report the experimental observation of strongly enhanced tunneling between graphene bilayers through a WSe2 barrier when the graphene bilayers are populated with carriers of opposite polarity and equal density. The enhanced tunneling increases sharply in strength with decreasing temperature, and the tunneling current exhibits a vertical onset as a function of interlayer voltage at a temperature of 1.5 K. The strongly enhanced tunneling at overall neutrality departs markedly from single-particle model calculations that otherwise match the measured tunneling current-voltage characteristics well, and suggests the emergence of a many-body state with condensed interbilayer excitons when electrons and holes of equal densities populate the two layers.

Origins of 1/f noise in nanostructure inclusion polymorphous silicon films

PubMed Central

2011-01-01

In this article, we report that the origins of 1/f noise in pm-Si:H film resistors are inhomogeneity and defective structure. The results obtained are consistent with Hooge's formula, where the noise parameter, αH, is independent of doping ratio. The 1/f noise power spectral density and noise parameter αH are proportional to the squared value of temperature coefficient of resistance (TCR). The resistivity and TCR of pm-Si:H film resistor were obtained through linear current-voltage measurement. The 1/f noise, measured by a custom-built noise spectroscopy system, shows that the power spectral density is a function of both doping ratio and temperature. PMID:21711802

Giant increase in critical current density of K xFe 2-ySe₂ single crystals

DOE PAGES

Lei, Hechang; Petrovic, C.

2011-12-28

The critical current density Jabc of K xFe 2-ySe₂ single crystals can be enhanced by more than one order of magnitude, up to ~2.1×10⁴ A/cm² by the post annealing and quenching technique. A scaling analysis reveals the universal behavior of the normalized pinning force as a function of the reduced field for all temperatures, indicating the presence of a single vortex pinning mechanism. The main pinning sources are three-dimensional (3D) point-like normal cores. The dominant vortex interaction with pinning centers is via spatial variations in critical temperature T c (“δT c pinning”).

Effects of the surroundings and conformerisation of n-dodecane molecules on evaporation/condensation processes

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

Gun’ko, Vladimir M.; Sir Harry Ricardo Laboratories, School of Computing, Engineering and Mathematics, University of Brighton, Cockcroft Building, Lewes Road, Brighton BN2 4GJ; Nasiri, Rasoul

2015-01-21

The evaporation/condensation coefficient (β) and the evaporation rate (γ) for n-dodecane vs. temperature, gas pressure, gas and liquid density, and solvation effects at a droplet surface are analysed using quantum chemical density functional theory calculations of several ensembles of conformers of n-dodecane molecules in the gas phase (hybrid functional ωB97X-D with the cc-pVTZ and cc-pVDZ basis sets) and in liquid phase (solvation method: SMD/ωB97X-D). It is shown that β depends more strongly on a number of neighbouring molecules interacting with an evaporating molecule at a droplet surface (this number is estimated through changes in the surface Gibbs free energy ofmore » solvation) than on pressure in the gas phase or conformerisation and cross-conformerisation of molecules in both phases. Thus, temperature and the surrounding effects at droplet surfaces are the dominant factors affecting the values of β for n-dodecane molecules. These values are shown to be similar (at reduced temperatures T/T{sub c} < 0.8) or slightly larger (at T/T{sub c} > 0.8) than the values of β calculated by the molecular dynamics force fields (MD FF) methods. This endorses the reliability of the previously developed classical approach to estimation of β by the MD FF methods, except at temperatures close to the critical temperature.« less

Statistical mechanics study on wetting behaviors of Ne on Mg surface

NASA Astrophysics Data System (ADS)

Zhou, S.; Zhang, M.

2017-04-01

Wetting behavior of Ne adsorbed on a Mg surface, first investigated by means of a grand canonical Monte Carlo method in a previous publication (M. J. Bojan, G. Stan, S. Curtarolo, W. A. Steele, and M. W. Cole, Phys. Rev. E, 1999, 59, 864), is again studied by means of classical density functional theory. The Ne-Ne interaction is taken to be of the Lennard-Jones form, while the Ne-surface interaction is derived from an electronic density functional theory. The wetting phase diagram is calculated, and the isotherm shapes, energy and structural properties of the adsorbed films are examined. The present calculations indicate that the system exhibits first-order pre-wetting transition at temperatures above a wetting temperature of Tw≈24 K, and below a critical pre-wetting temperature of Tpwc≈25.09 K. The present findings include (i) in the pre-wetting temperature region, the pre-wetting transition is mixed with many layering transitions; after pre-wetting, the film thickness discontinuously increases (due to frequent occurrences of the layering transitions) and eventually diverges as the chemical potential approaches and eventually equals the saturation value. (ii) Occurrence of the layering transition remains above Tpwc, and the increase of the film thickness with the chemical potential is discontinuous. (iii) Below the wetting temperature, the layering transitions frequently occur and tend to gather together more closely as the saturation is approached.

Vapour-liquid interfacial properties of square-well chains from density functional theory and Monte Carlo simulation.

PubMed

Martínez-Ruiz, Francisco José; Blas, Felipe J; Moreno-Ventas Bravo, A Ignacio; Míguez, José Manuel; MacDowell, Luis G

2017-05-17

The statistical associating fluid theory for attractive potentials of variable range (SAFT-VR) density functional theory (DFT) developed by [Gloor et al., J. Chem. Phys., 2004, 121, 12740-12759] is used to predict the interfacial behaviour of molecules modelled as fully-flexible square-well chains formed from tangentially-bonded monomers of diameter σ and potential range λ = 1.5σ. Four different model systems, comprising 4, 8, 12, and 16 monomers per molecule, are considered. In addition to that, we also compute a number of interfacial properties of molecular chains from direct simulation of the vapour-liquid interface. The simulations are performed in the canonical ensemble, and the vapour-liquid interfacial tension is evaluated using the wandering interface (WIM) method, a technique based on the thermodynamic definition of surface tension. Apart from surface tension, we also obtain density profiles, coexistence densities, vapour pressures, and critical temperature and density, paying particular attention to the effect of the chain length on these properties. According to our results, the main effect of increasing the chain length (at fixed temperature) is to sharpen the vapour-liquid interface and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases and the surface tension increases as the molecular chains get longer. The interfacial thickness and surface tension appear to exhibit an asymptotic limiting behaviour for long chains. A similar behaviour is also observed for the coexistence densities and critical properties. Agreement between theory and simulation results indicates that SAFT-VR DFT is only able to predict qualitatively the interfacial properties of the model. Our results are also compared with simulation data taken from the literature, including the vapour-liquid coexistence densities, vapour pressures, and surface tension.

Impact of process conditions on the density and durability of wheat, oat, canola, and barley straw briquettes

DOE PAGES

Tumuluru, J. S.; Tabil, L. G.; Song, Y.; ...

2014-10-01

The present study is to understand the impact of process conditions on the quality attributes of wheat oat, barley, and canola straw briquettes. Analysis of variance indicated that briquette moisture content and initial density immediately after compaction and final density after 2 weeks of storage are strong functions of feedstock moisture content and compression pressure, whereas durability rating is influenced by die temperature and feedstock moisture content. Briquettes produced at a low feedstock moisture content of 9 % (w.b.) yielded maximum densities >700 kg/m3 for wheat, oat, canola, and barley straws. Lower feedstock moisture content of <10 % (w.b.) andmore » higher die temperatures >110 °C and compression pressure >10 MPa minimized the briquette moisture content and maximized densities and durability rating based on surface plots observations. Optimal process conditions indicated that a low feedstock moisture content of about 9 % (w.b.), high die temperature of 120–130 °C, medium-to-large hammer mill screen sizes of about 24 to 31.75 mm, and low to high compression pressures of 7.5 to 12.5 MPa minimized briquette moisture content to <8 % (w.b.) and maximized density to >700 kg/m3. Durability rating >90 % is achievable at higher die temperatures of >123 °C, lower to medium feedstock moisture contents of 9 to 12 % (w.b.), low to high compression pressures of 7.5 to 12.5 MPa, and large hammer mill screen size of 31.75 mm, except for canola where a lower compression pressure of 7.5 to 8.5 MPa and a smaller hammer mill screen size of 19 mm for oat maximized the durability rating values.« less

Silicon Carbide High-Temperature Power Rectifiers Fabricated and Characterized

NASA Technical Reports Server (NTRS)

1996-01-01

The High Temperature Integrated Electronics and Sensors (HTIES) team at the NASA Lewis Research Center is developing silicon carbide (SiC) for use in harsh conditions where silicon, the semiconductor used in nearly all of today's electronics, cannot function. Silicon carbide's demonstrated ability to function under extreme high-temperature, high power, and/or high-radiation conditions will enable significant improvements to a far ranging variety of applications and systems. These improvements range from improved high-voltage switching for energy savings in public electric power distribution and electric vehicles, to more powerful microwave electronics for radar and cellular communications, to sensors and controls for cleaner-burning, more fuel-efficient jet aircraft and automobile engines. In the case of jet engines, uncooled operation of 300 to 600 C SiC power actuator electronics mounted in key high-temperature areas would greatly enhance system performance and reliability. Because silicon cannot function at these elevated temperatures, the semiconductor device circuit components must be made of SiC. Lewis' HTIES group recently fabricated and characterized high-temperature SiC rectifier diodes whose record-breaking characteristics represent significant progress toward the realization of advanced high-temperature actuator control circuits. The first figure illustrates the 600 C probe-testing of a Lewis SiC pn-junction rectifier diode sitting on top of a glowing red-hot heating element. The second figure shows the current-versus voltage rectifying characteristics recorded at 600 C. At this high temperature, the diodes were able to "turn-on" to conduct 4 A of current when forward biased, and yet block the flow of current ($quot;turn-off") when reverse biases as high as 150 V were applied. This device represents a new record for semiconductor device operation, in that no previous semiconductor electronic device has ever simultaneously demonstrated 600 C functionality, and 4-A turn-on and 150-V rectification. The high operating current was achieved despite severe device size limitations imposed by present-day SiC wafer defect densities. Further substantial increases in device performance can be expected when SiC wafer defect densities decrease as SiC wafer production technology matures.

Electrical Transfer Function and Poling Mechanisms for Nonlinear Optical Polymer Modulators

NASA Technical Reports Server (NTRS)

Watson, Michael Dale

2004-01-01

Electro-Optic Polymers hold great promise in increased electro-optic coefficients as compared to their inorganic corollaries. Many researchers have focused on quantum chemistry to describe how the dipoles respond to temperature and electric fields. Much work has also been done for single layer films to confirm these results. For optical applications, waveguide structures are utilized to guide the optical waves in 3 layer stacks. Electrode poling is the only practical poling method for these structures. This research takes an electrical engineering approach to develop poling models and electrical and optical transfer functions of the waveguide structure. The key aspect of the poling model is the large boundary charge density deposited during the poling process. The boundary charge density also has a large effect on the electrical transfer function which is used to explain the transient response of the system. These models are experimentally verified. Exploratory experiment design is used to study poling parameters including time, temperature, and voltage. These studies verify the poling conditions for CLDX/APC and CLDZ/APEC guest host electro optic polymer films in waveguide stacks predicted by the theoretical developments.

Ionic structures and transport properties of hot dense W and U plasmas

NASA Astrophysics Data System (ADS)

Hou, Yong; Yuan, Jianmin

2016-10-01

We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

Dust temperature distributions in star-forming condensations

NASA Technical Reports Server (NTRS)

Xie, Taoling; Goldsmith, Paul F.; Snell, Ronald L.; Zhou, Weimin

1993-01-01

The FIR spectra of the central IR condensations in the dense cores of molecular clouds AFGL 2591. B335, L1551, Mon R2, and Sgr B2 are reanalyzed here in terms of the distribution of dust mass as a function of temperature. FIR spectra of these objects can be characterized reasonably well by a given functional form. The general shapes of the dust temperature distributions of these objects are similar and closely resemble the theoretical computations of de Muizon and Rouan (1985) for a sample of 'hot centered' clouds with active star formation. Specifically, the model yields a 'cutoff' temperature below which essentially no dust is needed to interpret the dust emission spectra, and most of the dust mass is distributed in a broad temperature range of a few tens of degrees above the cutoff temperature. Mass, luminosity, average temperature, and column density are obtained, and it is found that the physical quantities differ considerably from source to source in a meaningful way.

Features of Electron Density Distribution in Delafossite Cualo2

NASA Astrophysics Data System (ADS)

Pogoreltsev, A. I.; Schmidt, S. V.; Gavrilenko, A. N.; Shulgin, D. A.; Korzun, B. V.; Matukhin, V. L.

2015-07-01

We have used pulsed 63,65Cu nuclear quadrupole resonance at room temperature to study the semiconductor compound CuAlO2 with a delafossite crystal structure, and we have determined the quadrupole frequency νQ = 28.12 MHz and the asymmetry parameter η ~ 0, which we used to study the features of the electron density distribution in the vicinity of the quadrupolar nucleus. In order to take into account the influence of correlation effects on the electric field gradient, we carried out ab initio calculations within the density functional theory (DFT) approximation using a set of correlation functionals VWN1RPA, VWN5, PW91LDA, CPW91, and B3LYP1. We mapped the electron density distribution in the vicinity of the quadrupolar copper nucleus for the Cu7Al6o{14/- 1} cluster and we calculated the size of the LUMO-HOMO gap, Δ ~ 3.33 eV. We established the anisotropy of the spatial electron density distribution. Based on analysis of the electron density distribution obtained, we suggest that the bond in CuAlO2 is not purely covalent.

Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction.

PubMed

Whittleton, Sarah R; Otero-de-la-Roza, A; Johnson, Erin R

2017-02-14

Accurate energy ranking is a key facet to the problem of first-principles crystal-structure prediction (CSP) of molecular crystals. This work presents a systematic assessment of B86bPBE-XDM, a semilocal density functional combined with the exchange-hole dipole moment (XDM) dispersion model, for energy ranking using 14 compounds from the first five CSP blind tests. Specifically, the set of crystals studied comprises 11 rigid, planar compounds and 3 co-crystals. The experimental structure was correctly identified as the lowest in lattice energy for 12 of the 14 total crystals. One of the exceptions is 4-hydroxythiophene-2-carbonitrile, for which the experimental structure was correctly identified once a quasi-harmonic estimate of the vibrational free-energy contribution was included, evidencing the occasional importance of thermal corrections for accurate energy ranking. The other exception is an organic salt, where charge-transfer error (also called delocalization error) is expected to cause the base density functional to be unreliable. Provided the choice of base density functional is appropriate and an estimate of temperature effects is used, XDM-corrected density-functional theory is highly reliable for the energetic ranking of competing crystal structures.

Study of surface reaction during selective epitaxy growth of silicon by thermodynamic analysis and density functional theory calculation

NASA Astrophysics Data System (ADS)

Mayangsari, Tirta R.; Yusup, Luchana L.; Park, Jae-Min; Blanquet, Elisabeth; Pons, Michel; Jung, Jongwan; Lee, Won-Jun

2017-06-01

We modeled and simulated the surface reaction of silicon precursor on different surfaces by thermodynamic analysis and density functional theory calculation. We considered SiH2Cl2 and argon as the silicon precursor and the carrier gas without etchant gas. First, the equilibrium composition of both gaseous and solid species was analyzed as a function of process temperature. SiCl4 is the dominant gaseous species at below 750 °C, and SiCl2 and HCl are dominant at higher temperatures, and the yield of silicon decreases with increasing temperature over 700 °C due to the etching of silicon by HCl. The yield of silicon for SiO2 substrate is lower than that for silicon substrate, especially at 1000 °C or higher. Zero deposition yield and the etching of SiO2 substrate at higher temperatures leads to selective growth on silicon substrate. Next, the adsorption and the reaction of silicon precursor was simulated on H-terminated silicon (100) substrate and on OH-terminated β-cristobalite substrate. The adsorption and reaction of a SiH2Cl2 molecule are spontaneous for both Si and SiO2 substrates. However, the energy barrier for reaction is very small (6×10-4 eV) for Si substrate, whereas the energy barrier is high (0.33 eV) for SiO2 substrate. This makes the differences in growth rate, which also supports the experimental results in literature.

Survival of charged ρ condensation at high temperature and density

NASA Astrophysics Data System (ADS)

Liu, Hao; Yu, Lang; Huang, Mei

2016-02-01

The charged vector ρ mesons in the presence of external magnetic fields at finite temperature T and chemical potential μ have been investigated in the framework of the Nambu-Jona-Lasinio model. We compute the masses of charged ρ mesons numerically as a function of the magnetic field for different values of temperature and chemical potential. The self-energy of the ρ meson contains the quark-loop contribution, i.e. the leading order contribution in 1/Nc expansion. The charged ρ meson mass decreases with the magnetic field and drops to zero at a critical magnetic field eBc, which indicates that the charged vector meson condensation, i.e. the electromagnetic superconductor can be induced above the critical magnetic field. Surprisingly, it is found that the charged ρ condensation can even survive at high temperature and density. At zero temperature, the critical magnetic field just increases slightly with the chemical potential, which indicates that charged ρ condensation might occur inside compact stars. At zero density, in the temperature range 0.2-0.5 GeV, the critical magnetic field for charged ρ condensation is in the range of 0.2-0.6 GeV2, which indicates that a high temperature electromagnetic superconductor might be created at LHC. Supported by the NSFC (11275213, 11261130311) (CRC 110 by DFG and NSFC), CAS Key Project (KJCX2-EW-N01), and Youth Innovation Promotion Association of CAS. L.Yu is Partially Supported by China Postdoctoral Science Foundation (2014M550841)

Deuterium temperature, drift velocity, and density measurements in non-Maxwellian plasmas at ASDEX Upgrade

NASA Astrophysics Data System (ADS)

Salewski, M.; Geiger, B.; Jacobsen, A. S.; Abramovic, I.; Korsholm, S. B.; Leipold, F.; Madsen, B.; Madsen, J.; McDermott, R. M.; Moseev, D.; Nielsen, S. K.; Nocente, M.; Rasmussen, J.; Stejner, M.; Weiland, M.; The EUROfusion MST1 Team; The ASDEX Upgrade Team

2018-03-01

We measure the deuterium density, the parallel drift velocity, and parallel and perpendicular temperatures (T_\\Vert , T_\\perp ) in non-Maxwellian plasmas at ASDEX Upgrade. This is done by taking moments of the ion velocity distribution function measured by tomographic inversion of five simultaneously acquired spectra of D_α -light. Alternatively, we fit the spectra using a bi-Maxwellian distribution function. The measured kinetic temperatures (T_\\Vert =9 keV, T_\\perp=11 keV) reveal the anisotropy of the plasma and are substantially higher than the measured boron temperature (7 keV). The Maxwellian deuterium temperature computed with TRANSP (6 keV) is not uniquely measurable due to the fast ions. Nevertheless, simulated kinetic temperatures accounting for fast ions based on TRANSP (T_\\Vert =8.3 keV, T_\\perp=10.4 keV) are in excellent agreement with the measurements. Similarly, the Maxwellian deuterium drift velocity computed with TRANSP (300 km s-1) is not uniquely measurable, but the simulated kinetic drift velocity accounting for fast ions agrees with the measurements (400 km s-1) and is substantially larger than the measured boron drift velocity (270 km s-1). We further find that ion cyclotron resonance heating elevates T_\\Vert and T_\\perp each by 2 keV without evidence for preferential heating in the D_α spectra. Lastly, we derive an expression for the 1D projection of an arbitrarily drifting bi-Maxwellian onto a diagnostic line-of-sight.

Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

PubMed

Miranda-Quintana, Ramón Alain; Chattaraj, Pratim K; Ayers, Paul W

2017-09-28

We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used.

High antiferromagnetic transition temperature of a honeycomb compound SrRu 2O 6

DOE PAGES

Tian, Wei; Svoboda, Chris; Ochi, M.; ...

2015-09-14

We study the high-temperature magnetic order in a quasi-two-dimensional honeycomb compound SrRu 2O 6 by measuring magnetization and neutron powder diffraction with both polarized and unpolarized neutrons. SrRu 2O 6 crystallizes into the hexagonal lead antimonate (PbSb 2O 6, space group P31m) structure with layers of edge-sharing RuO6 octahedra separated by Sr 2+ ions. SrRu 2O 6 is found to order at T N = 565 K with Ru moments coupled antiferromagnetically both in plane and out of plane. The magnetic moment is 1.30(2) μ B/Ru at room temperature and is along the crystallographic c axis in the G-type magneticmore » structure. We perform density functional calculations with constrained random-phase approximation (RPA) to obtain the electronic structure and effective intra- and interorbital interaction parameters. The projected density of states shows strong hybridization between Ru 4d and O 2p. By downfolding to the target t 2g bands we extract the effective magnetic Hamiltonian and perform Monte Carlo simulations to determine the transition temperature as a function of interand intraplane couplings. We find a weak interplane coupling, 3% of the strong intraplane coupling, permits three-dimensional magnetic order at the observed T N .« less

Multiscale Characterization of the Probability Density Functions of Velocity and Temperature Increment Fields

NASA Astrophysics Data System (ADS)

DeMarco, Adam Ward

The turbulent motions with the atmospheric boundary layer exist over a wide range of spatial and temporal scales and are very difficult to characterize. Thus, to explore the behavior of such complex flow enviroments, it is customary to examine their properties from a statistical perspective. Utilizing the probability density functions of velocity and temperature increments, deltau and deltaT, respectively, this work investigates their multiscale behavior to uncover the unique traits that have yet to be thoroughly studied. Utilizing diverse datasets, including idealized, wind tunnel experiments, atmospheric turbulence field measurements, multi-year ABL tower observations, and mesoscale models simulations, this study reveals remarkable similiarities (and some differences) between the small and larger scale components of the probability density functions increments fields. This comprehensive analysis also utilizes a set of statistical distributions to showcase their ability to capture features of the velocity and temperature increments' probability density functions (pdfs) across multiscale atmospheric motions. An approach is proposed for estimating their pdfs utilizing the maximum likelihood estimation (MLE) technique, which has never been conducted utilizing atmospheric data. Using this technique, we reveal the ability to estimate higher-order moments accurately with a limited sample size, which has been a persistent concern for atmospheric turbulence research. With the use robust Goodness of Fit (GoF) metrics, we quantitatively reveal the accuracy of the distributions to the diverse dataset. Through this analysis, it is shown that the normal inverse Gaussian (NIG) distribution is a prime candidate to be used as an estimate of the increment pdfs fields. Therefore, using the NIG model and its parameters, we display the variations in the increments over a range of scales revealing some unique scale-dependent qualities under various stability and ow conditions. This novel approach can provide a method of characterizing increment fields with the sole use of only four pdf parameters. Also, we investigate the capability of the current state-of-the-art mesoscale atmospheric models to predict the features and highlight the potential for use for future model development. With the knowledge gained in this study, a number of applications can benefit by using our methodology, including the wind energy and optical wave propagation fields.

Temperature dependent energy levels of methylammonium lead iodide perovskite

NASA Astrophysics Data System (ADS)

Foley, Benjamin J.; Marlowe, Daniel L.; Sun, Keye; Saidi, Wissam A.; Scudiero, Louis; Gupta, Mool C.; Choi, Joshua J.

2015-06-01

Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.

Selective O 2 sorption at ambient temperatures via node distortions in Sc-MIL-100

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

Sava Gallis, Dorina F.; Chapman, Karena W.; Rodriguez, Mark A.

2016-04-14

In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O 2 binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O 2 and N 2 gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).

The Effect of Temperature and Electric Field on a Quantum Pseudodot Qubit

NASA Astrophysics Data System (ADS)

Chen, Ying-Cong; Xiao, Jing-Lin

2018-02-01

The electron's probability density (EPD) and the oscillating period (OP) of an electron confined by a three-dimensional RbCl quantum pseudodot (QPD) are studied. Calculations are performed by employing variational method of Pekar type (VMPT) and the quantum statistics theory (QST).The influences of the temperature and electric field on the EPD and the OP of the RbCl QPD qubit have been derived in detail. According to the obtained results, it is observed that the EPD and the OP increase (decrease) with raising temperature at lower (higher) temperature region. They are decaying functions of the electric field.

Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

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

Maerzke, Katie A.; McGrath, M. J.; Kuo, I-F W.

2009-09-07

Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory for use in mixed quantum mechanics/molecular mechanics (QM/MM) implementations. The Gibbs ensemble simulations indicate rather limited transferability of such a simple KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature thatmore » are significantly under- and overestimated, respectively. We present a comprehensive density functional theory study to asses the accuracy of two popular exchange correlation functionals on the structure and density of liquid water at ambient conditions This work was supported by the US Department of Energy Office of Basic Energy Science Chemical Sciences Program. Battelle operates Pacific Northwest National Laboratory for the US Department of Energy.« less

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

NASA Astrophysics Data System (ADS)

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

2016-03-01

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

Changes in seasonal climate outpace compensatory density-dependence in eastern brook trout

USGS Publications Warehouse

Bassar, Ronald D.; Letcher, Benjamin H.; Nislow, Keith H.; Whiteley, Andrew R.

2016-01-01

Understanding how multiple extrinsic (density-independent) factors and intrinsic (density-dependent) mechanisms influence population dynamics has become increasingly urgent in the face of rapidly changing climates. It is particularly unclear how multiple extrinsic factors with contrasting effects among seasons are related to declines in population numbers and changes in mean body size and whether there is a strong role for density-dependence. The primary goal of this study was to identify the roles of seasonal variation in climate driven environmental direct effects (mean stream flow and temperature) versus density-dependence on population size and mean body size in eastern brook trout (Salvelinus fontinalis). We use data from a 10-year capture-mark-recapture study of eastern brook trout in four streams in Western Massachusetts, USA to parameterize a discrete-time population projection model. The model integrates matrix modeling techniques used to characterize discrete population structures (age, habitat type and season) with integral projection models (IPMs) that characterize demographic rates as continuous functions of organismal traits (in this case body size). Using both stochastic and deterministic analyses we show that decreases in population size are due to changes in stream flow and temperature and that these changes are larger than what can be compensated for through density-dependent responses. We also show that the declines are due mostly to increasing mean stream temperatures decreasing the survival of the youngest age class. In contrast, increases in mean body size over the same period are the result of indirect changes in density with a lesser direct role of climate-driven environmental change.

Self-generated zonal flows in the plasma turbulence driven by trapped-ion and trapped-electron instabilities

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

Drouot, T.; Gravier, E.; Reveille, T.

This paper presents a study of zonal flows generated by trapped-electron mode and trapped-ion mode micro turbulence as a function of two plasma parameters—banana width and electron temperature. For this purpose, a gyrokinetic code considering only trapped particles is used. First, an analytical equation giving the predicted level of zonal flows is derived from the quasi-neutrality equation of our model, as a function of the density fluctuation levels and the banana widths. Then, the influence of the banana width on the number of zonal flows occurring in the system is studied using the gyrokinetic code. Finally, the impact of themore » temperature ratio T{sub e}/T{sub i} on the reduction of zonal flows is shown and a close link is highlighted between reduction and different gyro-and-bounce-average ion and electron density fluctuation levels. This reduction is found to be due to the amplitudes of gyro-and-bounce-average density perturbations n{sub e} and n{sub i} gradually becoming closer, which is in agreement with the analytical results given by the quasi-neutrality equation.« less

Impact of thermal energy storage properties on solar dynamic space power conversion system mass

NASA Technical Reports Server (NTRS)

Juhasz, Albert J.; Coles-Hamilton, Carolyn E.; Lacy, Dovie E.

1987-01-01

A 16 parameter solar concentrator/heat receiver mass model is used in conjunction with Stirling and Brayton Power Conversion System (PCS) performance and mass computer codes to determine the effect of thermal energy storage (TES) material property changes on overall PCS mass as a function of steady state electrical power output. Included in the PCS mass model are component masses as a function of thermal power for: concentrator, heat receiver, heat exchangers (source unless integral with heat receiver, heat sink, regenerator), heat engine units with optional parallel redundancy, power conditioning and control (PC and C), PC and C radiator, main radiator, and structure. Critical TES properties are: melting temperature, heat of fusion, density of the liquid phase, and the ratio of solid-to-liquid density. Preliminary results indicate that even though overalll system efficiency increases with TES melting temperature up to 1400 K for concentrator surface accuracies of 1 mrad or better, reductions in the overall system mass beyond that achievable with lithium fluoride (LiF) can be accomplished only if the heat of fusion is at least 800 kJ/kg and the liquid density is comparable to that of LiF (1880 kg/cu m.

Impact of thermal energy storage properties on solar dynamic space power conversion system mass

NASA Technical Reports Server (NTRS)

Juhasz, Albert J.; Coles-Hamilton, Carolyn E.; Lacy, Dovie E.

1987-01-01

A 16 parameter solar concentrator/heat receiver mass model is used in conjunction with Stirling and Brayton Power Conversion System (PCS) performance and mass computer codes to determine the effect of thermal energy storage (TES) material property changes on overall PCS mass as a function of steady state electrical power output. Included in the PCS mass model are component masses as a function of thermal power for: concentrator, heat receiver, heat exchangers (source unless integral with heat receiver, heat sink, regenerator), heat engine units with optional parallel redundancy, power conditioning and control (PC and C), PC and C radiator, main radiator, and structure. Critical TES properties are: melting temperature, heat of fusion, density of the liquid phase, and the ratio of solid-to-liquid density. Preliminary results indicate that even though overall system efficiency increases with TES melting temperature up to 1400 K for concentrator surface accuracies of 1 mrad or better, reductions in the overall system mass beyond that achievable with lithium fluoride (LiF) can be accomplished only if the heat of fusion is at least 800 kJ/kg and the liquid density is comparable to that of LiF (1800 kg/cu m).

Path-integral approach to the Wigner-Kirkwood expansion.

PubMed

Jizba, Petr; Zatloukal, Václav

2014-01-01

We study the high-temperature behavior of quantum-mechanical path integrals. Starting from the Feynman-Kac formula, we derive a functional representation of the Wigner-Kirkwood perturbation expansion for quantum Boltzmann densities. As shown by its applications to different potentials, the presented expansion turns out to be quite efficient in generating analytic form of the higher-order expansion coefficients. To put some flesh on the bare bones, we apply the expansion to obtain basic thermodynamic functions of the one-dimensional anharmonic oscillator. Further salient issues, such as generalization to the Bloch density matrix and comparison with the more customary world-line formulation, are discussed.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

Spectroscopic Study of a Dark Lane and a Cool Loop in a Solar Limb Active Region by Hinode/EIS

NASA Astrophysics Data System (ADS)

Lee, Kyoung-Sun; Imada, S.; Moon, Y.-J.; Lee, Jin-Yi

2014-01-01

We investigated a cool loop and a dark lane over a limb active region on 2007 March 14 using the Hinode/EUV Imaging Spectrometer. The cool loop is clearly seen in the spectral lines formed at the transition region temperature. The dark lane is characterized by an elongated faint structure in the coronal spectral lines and is rooted on a bright point. We examined their electron densities, Doppler velocities, and nonthermal velocities as a function of distance from the limb. We derived electron densities using the density sensitive line pairs of Mg VII, Si X, Fe XII, Fe XIII, and Fe XIV spectra. We also compared the observed density scale heights with the calculated scale heights from each peak formation temperatures of the spectral lines under the hydrostatic equilibrium. We noted that the observed density scale heights of the cool loop are consistent with the calculated heights, with the exception of one observed cooler temperature; we also found that the observed scale heights of the dark lane are much lower than their calculated scale heights. The nonthermal velocity in the cool loop slightly decreases along the loop, while nonthermal velocity in the dark lane sharply falls off with height. Such a decrease in the nonthermal velocity may be explained by wave damping near the solar surface or by turbulence due to magnetic reconnection near the bright point.

Bose Condensation at He-4 Interfaces

NASA Technical Reports Server (NTRS)

Draeger, E. W.; Ceperley, D. M.

2003-01-01

Path Integral Monte Carlo was used to calculate the Bose-Einstein condensate fraction at the surface of a helium film at T = 0:77 K, as a function of density. Moving from the center of the slab to the surface, the condensate fraction was found to initially increase with decreasing density to a maximum value of 0.9, before decreasing. Long wavelength density correlations were observed in the static structure factor at the surface of the slab. A surface dispersion relation was calculated from imaginary-time density-density correlations. Similar calculations of the superfluid density throughout He-4 droplets doped with linear impurities (HCN)(sub n) are presented. After deriving a local estimator for the superfluid density distribution, we find a decreased superfluid response in the first solvation layer. This effective normal fluid exhibits temperature dependence similar to that of a two-dimensional helium system.

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.

Electrochemical Supercapacitor Electrodes from Sponge-like Graphene Nanoarchitectures with Ultrahigh Power Density.

PubMed

Xu, Zhanwei; Li, Zhi; Holt, Chris M B; Tan, Xuehai; Wang, Huanlei; Amirkhiz, Babak Shalchi; Stephenson, Tyler; Mitlin, David

2012-10-18

We employed a microwave synthesis process of cobalt phthalocyanine molecules templated by acid-functionalized multiwalled carbon nanotubes to create three-dimensional sponge-like graphene nanoarchitectures suited for ionic liquid-based electrochemical capacitor electrodes that operate at very high scan rates. The sequential "bottom-up" molecular synthesis and subsequent carbonization process took less than 20 min to complete. The 3D nanoarchitectures are able to deliver an energy density of 7.1 W·h kg(-1) even at an extra high power density of 48 000 W kg(-1). In addition, the ionic liquid supercapacitor based on this material works very well at room temperature due to its fully opened structures, which is ideal for the high-power energy application requiring more tolerance to temperature variation. Moreover, the structures are stable in both ionic liquids and 1 M H2SO4, retaining 90 and 98% capacitance after 10 000 cycles, respectively.

Flush-mounted probe diagnostics for argon glow discharge plasma

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

Xu, Liang, E-mail: xld02345@mail.ustc.edu.cn; Cao, Jinxiang; Liu, Yu

2014-09-15

A comparison is made between plasma parameters measured by a flush-mounted probe (FP) and a cylindrical probe (CP) in argon glow discharge plasma. Parameters compared include the space potential, the plasma density, and the effective electron temperature. It is found that the ion density determined by the FP agrees well with the electron density determined by the CP in the quasi-neutral plasma to better than 10%. Moreover, the space potential and effective electron temperature calculated from electron energy distribution function measured by the FP is consistent with that measured by the CP over the operated discharge current and pressure ranges.more » These results present the FP can be used as a reliable diagnostic tool in the stable laboratory plasma and also be anticipated to be applied in other complicated plasmas, such as tokamaks, the region of boundary-layer, and so on.« less

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Laser absorption spectroscopy for measurement of He metastable atoms of a microhollow cathode plasma

NASA Astrophysics Data System (ADS)

Ueno, Keisuke; Kamebuchi, Kenta; Kakutani, Jiro; Matsuoka, Leo; Namba, Shinichi; Fujii, Keisuke; Shikama, Taiichi; Hasuo, Masahiro

2018-01-01

We generated a 0.3-mm-diameter DC, hollow-cathode helium discharge in a gas pressure range of 10-80 kPa. In discharge plasmas, we measured position-dependent laser absorption spectra for helium 23S1-23P0 transition with a spatial resolution of 55 µm. From the results of the analysis of the measured spectra using Voigt functions and including both the Doppler and collision broadening, we produced two-dimensional maps of the metastable 23S1 atomic densities and gas temperatures of the plasmas. We found that, at all pressures, the gas temperatures were approximately uniform in space with values in the range of 400-1500 K and the 23S1 atomic densities were ˜1019 m-3. We also found that the two-dimensional density distribution profiles became ring-shaped at high gas pressures, which is qualitatively consistent with the two-dimensional fluid simulation results.

Calibration of the Oscillating Screen Viscometer

NASA Technical Reports Server (NTRS)

Berg, Robert F.; Moldover, Michael R.

1993-01-01

We have devised a calibration procedure for the oscillating screen viscometer which can provide the accuracy needed for the flight measurement of viscosity near the liquid-vapor critical point of xenon. The procedure, which makes use of the viscometer's wide bandwidth and hydrodynamic similarity, allows the viscometer to be self-calibrating. To demonstrate the validity of this procedure we measured the oscillator's transfer function under a wide variety of conditions. We obtained data using CO2 at temperatures spanning a temperature range of 35 K and densities varying by a factor of 165, thereby encountering viscosity variations as great as 50%. In contrast the flight experiment will be performed over a temperature range of 29 K and at only a single density, and the viscosity is expected to change by less than 40%. The measurements show that, after excluding data above 10 Hz (where frequency-dependent corrections are poorly modeled) and making a plausible adjustment to the viscosity value used at high density, the viscometer's behavior is fully consistent with the use of hydrodynamic similarity for calibration. Achieving this agreement required understanding a 1% anelastic effect present in the oscillator's torsion fiber.

Modeling the densification of metal matrix composite monotape

NASA Technical Reports Server (NTRS)

Elzey, D. M.; Wadley, H. N. G.

1993-01-01

We present a first model that enables prediction of the density (and its time evolution) of a monotape lay-up subjected to a hot isostatic or vacuum hot pressing consolidation cycle. Our approach is to break down the complicated (and probabilistic) consolidation problem into simple, analyzable parts and to combine them in a way that correctly represents the statistical aspects of the problem, the change in the problem's interior geometry, and the evolving contributions of the different deformation mechanisms. The model gives two types of output. One is in the form of maps showing the relative density dependence upon pressure, temperature, and time for step function temperature and pressure cycles. They are useful for quickly determining the best place to begin developing an optimized process. The second gives the evolution of density over time for any (arbitrary) applied temperature and pressure cycle. This has promise for refining process cycles and possibly for process control. Examples of the models application are given for Ti3Al + Nb, gamma TiAl, Ti6Al4V, and pure aluminum.

Relative elemental abundance and heating constraints determined for the solar corona from SERTS measurements

NASA Technical Reports Server (NTRS)

Falconer, David A.

1994-01-01

Intensities of EUV spectral lines were measured as a function of radius off the solar limb by two flights of Goddard's Solar EUV Rocket Telescope and Spectrograph (SERTS) for three quiet sun regions. The density scale height, line-ratio densities, line-ratio temperatures, and emission measures were determined. The line-ratio temperature determined from the ionization balances of Arnaud and Rothenflug (1985) were more self-consistent than the line-ratio temperatures obtained from the values of Arnaud and Raymond (1992). Limits on the filling factor were determined from the emission measure and the line-ratio densities for all three regions. The relative abundances of silicon, aluminum, and chromium to iron were determined. Results did agree with standard coronal relative elemental abundances for one observation, but did not agree for another. Aluminum was overabundant while silicon was underabundant. Heating was required above 1.15 solar radii for all three regions studied. For two regions, local nonconductive heating is needed for any filling factor, and in all three regions for filling factor of 0.1.

Evaluation of single crystal LaB6 cathodes for use in a high frequency backward wave oscillator tube

NASA Technical Reports Server (NTRS)

Swanson, L. W.; Davis, P. R.; Schwind, G. A.

1984-01-01

The results of thermionic emission and evaporation studies of single crystal LaB6 cathodes are given. A comparison between the (100), (210) and (310) crystal planes shows the (310) and (210) planes to possess a work function approx 0.2 eV lower than (100). This translates into a significant increase in current density, J, at a specified temperature. Comparison with a state-of-the-art impregnated dispenser cathode shows that LaB6 (310) is a superior cathode in nearly all respects except operating temperature at j 10 A/sq cm. The 1600 K thermionic and room temperature retarding potential work functions for LaB6 (310) are 2.42 and 2.50 respectively.

The effects of temperature on optical properties of InGaN/GaN multiple quantum well light-emitting diodes

NASA Astrophysics Data System (ADS)

Li, Yi; Zhu, Youhua; Huang, Jing; Deng, Honghai; Wang, Meiyu; Yin, HaiHong

2017-02-01

The effects of temperature on the optical properties of InGaN/GaN quantum well (QW) light-emitting diodes have been investigated by using the six-by-six K-P method taking into account the temperature dependence of band gaps, lattice constants, and elastic constants. The numerical results indicate that the increase of temperature leads to the decrease of the spontaneous emission rate at the same injection current density due to the redistribution of carrier density and the increase of the non-radiative recombination rate. The product of Fermi-Dirac distribution functions of electron fc n and hole ( 1 - fv U m ) for the transitions between the three lowest conduction subbands (c1-c3) and the top six valence subbands (v1-v6) is larger at the lower temperature, which indicates that there are more electron-hole pairs distributed on the energy levels. It should be noted that the optical matrix elements of the inter-band transitions slightly increase at the higher temperature. In addition, the internal quantum efficiency of the InGaN/GaN QW structure is evidently decreased with increasing temperature.

Stochastic modelling of the monthly average maximum and minimum temperature patterns in India 1981-2015

NASA Astrophysics Data System (ADS)

Narasimha Murthy, K. V.; Saravana, R.; Vijaya Kumar, K.

2018-04-01

The paper investigates the stochastic modelling and forecasting of monthly average maximum and minimum temperature patterns through suitable seasonal auto regressive integrated moving average (SARIMA) model for the period 1981-2015 in India. The variations and distributions of monthly maximum and minimum temperatures are analyzed through Box plots and cumulative distribution functions. The time series plot indicates that the maximum temperature series contain sharp peaks in almost all the years, while it is not true for the minimum temperature series, so both the series are modelled separately. The possible SARIMA model has been chosen based on observing autocorrelation function (ACF), partial autocorrelation function (PACF), and inverse autocorrelation function (IACF) of the logarithmic transformed temperature series. The SARIMA (1, 0, 0) × (0, 1, 1)12 model is selected for monthly average maximum and minimum temperature series based on minimum Bayesian information criteria. The model parameters are obtained using maximum-likelihood method with the help of standard error of residuals. The adequacy of the selected model is determined using correlation diagnostic checking through ACF, PACF, IACF, and p values of Ljung-Box test statistic of residuals and using normal diagnostic checking through the kernel and normal density curves of histogram and Q-Q plot. Finally, the forecasting of monthly maximum and minimum temperature patterns of India for the next 3 years has been noticed with the help of selected model.

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.

New Formulation for the Viscosity of Propane

NASA Astrophysics Data System (ADS)

Vogel, Eckhard; Herrmann, Sebastian

2016-12-01

A new viscosity formulation for propane, using the reference equation of state for its thermodynamic properties by Lemmon et al. [J. Chem. Eng. Data 54, 3141 (2009)] and valid in the fluid region from the triple-point temperature to 650 K and pressures up to 100 MPa, is presented. At the beginning, a zero-density contribution and one for the critical enhancement, each based on the experimental data, were independently generated in parts. The higher-density contributions are correlated as a function of the reciprocal reduced temperature τ = Tc/T and of the reduced density δ = ρ/ρc (Tc—critical temperature, ρc—critical density). The final formulation includes 17 coefficients inferred by applying a state-of-the-art linear optimization algorithm. The evaluation and choice of the primary data sets are detailed due to its importance. The viscosity at low pressures p ≤ 0.2 MPa is represented with an expanded uncertainty of 0.5% (coverage factor k = 2) for temperatures 273 ≤ T/K ≤ 625. The expanded uncertainty in the vapor phase at subcritical temperatures T ≥ 273 K as well as in the supercritical thermodynamic region T ≤ 423 K at pressures p ≤ 30 MPa is assumed to be 1.5%. In the near-critical region (1.001 < 1/τ < 1.010 and 0.8 < δ < 1.2), the expanded uncertainty increases with decreasing temperature up to 3.0%. It is further increased to 4.0% in regions of less reliable primary data sets and to 6.0% in ranges in which no primary data are available but the equation of state is valid. Tables of viscosity computed for the new formulation are given in an Appendix for the single-phase region, for the vapor-liquid phase boundary, and for the near-critical region.

Reference Correlation for the Viscosity of Ethane

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

Vogel, Eckhard, E-mail: eckhard.vogel@uni-rostock.de; Span, Roland; Herrmann, Sebastian

2015-12-15

A new representation of the viscosity for the fluid phase of ethane includes a zero-density correlation and a contribution for the critical enhancement, initially both developed separately, but based on experimental data. The higher-density contributions are correlated as a function of the reduced density δ = ρ/ρ{sub c} and of the reciprocal reduced temperature τ = T{sub c}/T (ρ{sub c}—critical density and T{sub c}—critical temperature). The final formulation contains 14 coefficients obtained using a state-of-the-art linear optimization algorithm. The evaluation and choice of the selected primary data sets is reviewed, in particular with respect to the assessment used in earliermore » viscosity correlations. The new viscosity surface correlation makes use of the reference equation of state for the thermodynamic properties of ethane by Bücker and Wagner [J. Phys. Chem. Ref. Data 35, 205 (2006)] and is valid in the fluid region from the melting line to temperatures of 675 K and pressures of 100 MPa. The viscosity in the limit of zero density is described with an expanded uncertainty of 0.5% (coverage factor k = 2) for temperatures 290 < T/K < 625, increasing to 1.0% at temperatures down to 212 K. The uncertainty of the correlated values is 1.5% in the range 290 < T/K < 430 at pressures up to 30 MPa on the basis of recent measurements judged to be very reliable as well as 4.0% and 6.0% in further regions. The uncertainty in the near-critical region (1.001 < 1/τ < 1.010 and 0.8 < δ < 1.2) increases with decreasing temperature up to 3.0% considering the available reliable data. Tables of the viscosity calculated from the correlation are listed in an appendix for the single-phase region, for the vapor–liquid phase boundary, and for the near-critical region.« less

Measurements of the K -Shell Opacity of a Solid-Density Magnesium Plasma Heated by an X-Ray Free-Electron Laser

DOE PAGES

Preston, T. R.; Vinko, S. M.; Ciricosta, O.; ...

2017-08-25

We present measurements of the spectrally resolved x rays emitted from solid-density magnesium targets of varying sub-μm thicknesses isochorically heated by an x-ray laser. The data exhibit a largely thickness independent source function, allowing the extraction of a measure of the opacity to K-shell x rays within well-defined regimes of electron density and temperature, extremely close to local thermodynamic equilibrium conditions. The deduced opacities at the peak of the Kα transitions of the ions are consistent with those predicted by detailed atomic-kinetics calculations.

Plasma waves at comet 67P/Churyumov-Gerasimenko: in the diamagnetic cavity and outside it

NASA Astrophysics Data System (ADS)

Gunell, Herbert; Altwegg, Kathrin; Cessateur, Gaël; De Keyser, Johan; Dhooghe, Frederik; Eriksson, Anders; Gibbons, Andrew; Glassmeier, Karl-Heinz; Goetz, Charlotte; Karlsson, Tomas; Hamrin, Maria; Henri, Pierre; Maggiolo, Romain; Nilsson, Hans; Odelstad, Elias; Rubin, Martin; Wedlund, Cyril Simon; Stenberg Wieser, Gabriella; Tzou, Chia-Yu; Vallieres, Xavier

2017-04-01

We present observations of waves at Comet 67P/Churyumov-Gerasimenko performed on 20 January 2015, when the activity of the comet was low, and in July and August 2015 when the activity had increased and the Rosetta spacecraft passed through the diamagnetic cavity several times. We use distribution functions obtained by the Ion Composition Analyser of the Rosetta Plasma Consortium (RPC-ICA) and electron temperature estimates from the Langmuir Probes (RPC-LAP) to compute dispersion relations for waves on the ion timescale, and we compare the results to spectra obtained by RPC-LAP. On 20 January 2015, at low activity, peaks of the wave spectra appeared at frequencies near 500 Hz, and we identify these waves as ion acoustic. We performed cross-calibrations between RPC-ICA, RPC-LAP, and the Mutual Impedance Probe (RPC-MIP) in order to determine the plasma density. Matching the dispersion relations to the wave observations also helps us estimating the density. We explore the relationship between the waves, the ion distribution functions, and the neutral density, which was measured by the ROSINA-COPS instrument. It is found that when the waves are seen, the ion temperature is low (approximately 0.01 eV). At times the ion temperature is higher (approximately 1 eV), approaching the electron temperature, which leads to strong damping of the ion acoustic waves. This happens when the neutral density is high, suggesting that the ions are heated by being accelerated by the solar wind electric field and scattered in collisions with the neutrals. These results are compared to measurements of wave spectra when Rosetta was inside the diamagnetic cavity in July and August 2015. In the cavity, the plasma is effectively unmagnetised. We identify cavity passages using the magnetometer RPC-MAG. The waves are analysed in the same way as in the earlier measurements outside the cavity, and the two cases are compared.

Cosmology with EMSS Clusters of Galaxies

NASA Technical Reports Server (NTRS)

Donahue, Megan; Voit, G. Mark

1999-01-01

We use ASCA observations of the Extended Medium Sensitivity Survey sample of clusters of galaxies to construct the first z = 0.5 - 0.8 cluster temperature function. This distant cluster temperature function, when compared to local z approximately 0 and to a similar moderate redshift (z = 0.3 - 0.4) temperature function strongly constrains the matter density of the universe. Best fits to the distributions of temperatures and redshifts of these cluster samples results in Omega(sub M) = 0.45 +/- 0.1 if Lambda = 0 and Omega = 0.27 +/- 0.1 if Lambda + Omega(sub M) = 1. The uncertainties are 1sigma statistical. We examine the systematics of our approach and find that systematics, stemming mainly from model assumptions and not measurement errors, are about the same size as the statistical uncertainty +/- 0.1. In this poster proceedings, we clarify the issue of a8 as reported in our paper Donahue & Voit (1999), since this was a matter of discussion at the meeting.

Ab Initio High Pressure and Temperature Investigation on Cubic PbMoO3 Perovskite

NASA Astrophysics Data System (ADS)

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar

2017-12-01

A combined high pressure and temperature investigation on recently reported cubic perovskite PbMoO3 have been performed within the most accurate density functional theory (DFT). The structure was found stable in cubic paramagnetic phase. The DFT calculated analytical and experimental lattice constant were found in good agreement. The analytical tolerance factor as well as the elastic properties further verifies the cubic stability for PbMoO3. The spin polarized electronic band structure and density of states presented metallic nature with symmetry in up and down states. The insignificant magnetic moment also confirms the paramagnetic nature for the compound. The high pressure elastic and mechanical study up to 35 GPa reveal the structural stability of the material in this pressure range. The compound was found to establish a ductile nature. The electrical conductivity obtained from the band structure results show a decreasing trend with increasing temperature. The temperature dependence of thermodynamic parameters such as specific heat ( C v), thermal expansion ( α) has also been evaluated.

Effect of anode-cathode geometry on performance of the HIP-1 hot ion plasma. [magnetic mirrors

NASA Technical Reports Server (NTRS)

Lauver, M. R.

1978-01-01

Hot-ion hydrogen plasma experiments were conducted in the NASA Lewis HIP-1 magnetic mirror facility to determine how the ion temperature was influenced by the axial position of the cathode tips relative to the anodes. A steady-state EXB plasma was formed by applying a strong radially inward dc electric field near the throats of the magnetic mirrors. The dc electric field was created between hollow cathode rods inside hollow anode cylinders, both concentric with the magnetic axis. The highest ion temperatures, 900 eV, were attained when the tip of each cathode was in the same plane as the end of its anode. These temperatures were reached with 22 kV applied to the electrodes in a field of 1.1 tesla. Scaling relations were empirically determined for ion temperature and the product of ion density and neutral particle density as a function of cathode voltage, discharge current, and electrode positions. Plasma discharge current vs voltage (I-V) characteristics were determined.

Collective many-body bounce in the breathing-mode oscillations of a finite-temperature Tonks-Girardeau gas

NASA Astrophysics Data System (ADS)

Kheruntsyan, Karen; Atas, Yasar; Bouchoule, Isabelle; Gangardt, Dimitri

2017-04-01

We analyse the breathing-mode oscillations of a harmonically quenched Tonks-Giradeau (TG) gas using an exact finite-temperature dynamical theory. We predict a striking collective manifestation of impenetrability-a collective many-body bounce effect. The effect, while being invisible in the evolution of the in situ density profile of the gas, can be revealed through a nontrivial periodic narrowing of its momentum distribution, taking place at twice the rate of the fundamental breathing-mode frequency of oscillations of the density profile. We identify physical regimes for observing the many-body bounce and construct the respective nonequilibrium phase diagram as a function of the quench strength and the initial equilibrium temperature of the gas. We also develop a finite-temperature hydrodynamic theory of the TG gas, wherein the many-body bounce is explained by an increased thermodynamic pressure during the isentropic compression cycle, which acts as a potential barrier for the particles to bounce off.

The temperature and density structures of an X-ray flare during the decay phase. [Skylab observations

NASA Technical Reports Server (NTRS)

Silk, J. K.; Kahler, S. W.; Krieger, A. S.; Vaiana, G. S.

1976-01-01

The X-ray flare of 9 August 1973 was characterized by a spatially small kernel structure which persisted throughout its duration. The decay phase of this flare was observed in the objective grating mode of the X-ray telescope aboard the Skylab. Data analysis was carried out by scanning the images with a microdensitometer, converting the density arrays to energy using laboratory film calibration data and taking cross sections of the energy images. The 9 August flare shows two distinct periods in its decay phase, involving both cooling and material loss. The objective grating observations reveal that the two phenomena are separated in time. During the earlier phase of the flare decay, the distribution of emission measure as a function of temperature is changing, the high temperature component of the distribution being depleted relative to the cooler body of plasma. As the decay continues, the emission measure distribution stabilizes and the flux diminishes as the amount of material at X-ray emitting temperatures decreases.

The radial gradients and collisional properties of solar wind electrons

NASA Technical Reports Server (NTRS)

Gilvie, K. W.; Scudder, J. D.

1977-01-01

The plasma instrument on Mariner 10 carried out measurements of electron density and temperature in the interplanetary medium between heliocentric distances of 0.85 and 0.45 AU. Due to the stable coronal configuration and low solar activity during the period of observation, the radial variations of these quantities could be obtained. The power-law exponent of the core temperature was measured to be -0.3 + or - 0.04, and the halo temperature was found to be almost independent of heliocentric distance. The exponent of the power law for the density variation was 2.5 + or - 0.2 and the extrapolated value at 1 AU was consistent with measured values during the same period. Calculations of the core electron self-collision time, and the core-halo equipartition time were made as a function of radial distance. These measurements indicate a macroscale picture of a Coulomb-collisional core and a collisionless isothermal halo. Extrapolating back to the sun, core and halo temperatures become equal at a radial distance of approx. 2-15 radii.

Paint stripping with a XeCl laser: basic research and processing techniques

NASA Astrophysics Data System (ADS)

Raiber, Armin; Plege, Burkhard; Holbein, Reinhold; Callies, Gert; Dausinger, Friedrich; Huegel, Helmut

1995-03-01

This work investigates the possibility of ablating paint from aerospace material with a XeCl- laser. The main advantage of this type of laser is the low heat generation during the ablation process. This is important when stripping thermally sensitive materials such as polymer composites. The dependence of the ablation process on energy density, pulse frequency as well as other laser parameters are presented. The results show the influence of chemical and UV artificial aging processes on ablation depth. Further, the behavior of the time-averaged transmission of the laser beam through the plasma is described as a function of the energy density. The time-varying temperature in the substrate at the point of ablation was measured during the process. An abrupt change in the temperature variation indicates the end of point ablation. This measured temperature variation is compared with the calculated temperatures, which are derived from the 1D heat equations. Finally, first results of repaintability and ablation rates will be presented.

Temperature Dependence of the Tunneling Conductance in Ba_1-xK_xBiO_3

NASA Astrophysics Data System (ADS)

Miyakawa, N.; Ozyuzer, L.; Zasadzinski, J. F.

1997-03-01

Tunneling measurements have been made on high-density polycrystalline pellets of Ba_1-xK_xBiO3 using a point contact method. The temperature dependence (up to 30 K) and magnetic field dependence (up to 6T) of the tunneling conductance has been measured. It is found that at temperatures less than 4.2 K the gap region conductance can be fit with a BCS density of states (dos) and thermal smearing only. However, as the temperature is increased a quasiparticle recombination rate, Γ, which increases as T^n (n ~ 3) must be included in the dos to fit the data. The behavior of Γ (T) does not follow the strong-coupling theory of Kaplan et al. (S.B. Kaplan et al. Phys. Rev. B 14), 4854 (1976) We investigate whether this anomalous power law dependence can come out of Eliashberg theory using the electron-phonon spectral function, a^2F(ω) for Ba_1-xK_xBiO_3.

Physics-based Tests to Identify the Accuracy of Solar Wind Ion Measurements: A Case Study with the Wind Faraday Cups

NASA Technical Reports Server (NTRS)

Kasper, J. C.; Lazarus, A. J.; Steinberg, J. T.; Ogilvie, K. W.; Szabo, A.

2006-01-01

We present techniques for comparing measurements of velocity, temperature, and density with constraints imposed by the plasma physics of magnetized bi-Maxwellian ions. Deviations from these physics-based constraints are interpreted as arising from measurement errors. Two million ion spectra from the Solar Wind Experiment Faraday Cup instruments on the Wind spacecraft are used as a case study. The accuracy of velocity measurements is determined by the fact that differential flow between hydrogen and helium should be aligned with the ambient magnetic field. Modeling the breakdown of field alignment suggests velocity uncertainties are less than 0.16% in magnitude and 3deg in direction. Temperature uncertainty is found by examining the distribution of observed temperature anisotropies in high-beta solar wind intervals where the firehose, mirror, and cyclotron microinstabilities should drive the distribution to isotropy. The presence of a finite anisotropy at high beta suggests overall temperature uncertainties of 8%. Hydrogen and helium number densities are compared with the electron density inferred from observations of the local electron plasma frequency as a function of solar wind speed and year. We find that after accounting for the contribution of minor ions, the results are consistent with a systematic offset between the two instruments of 34%. The temperature and density methods are sensitive to non-Maxwellian features such as heat flux and proton beams and as a result are more suited to slow solar wind where these features are rare. These procedures are of general use in identifying the accuracy of observations from any solar wind ion instrument.