Modeling temperature effect on dynamic modulus of elasticity of red pine (Pinus resinosa) in frozen and non-frozen states

Treesearch

Shan Gao; Xiping Wang; Lihai Wang

2015-01-01

The response of dynamic and static modulus of elasticity (MOEdyn and MOEsta) of red pine small clear wood (25.4 × 25.4 × 407 mm3) within the temperature range -40 to 40°C has been investigated. The moisture content (MC) of the specimens ranged from 0 to 118%. The MOEdyn was...

Bottomonium above deconfinement in lattice nonrelativistic QCD.

PubMed

Aarts, G; Kim, S; Lombardo, M P; Oktay, M B; Ryan, S M; Sinclair, D K; Skullerud, J-I

2011-02-11

We study the temperature dependence of bottomonium for temperatures in the range 0.4T(c) < T < 2.1T(c), using nonrelativistic dynamics for the bottom quark and full relativistic lattice QCD simulations for Nf = 2 light flavors on a highly anisotropic lattice. We find that the Υ is insensitive to the temperature in this range, while the χb propagators show a crossover from the exponential decay characterizing the hadronic phase to a power-law behavior consistent with nearly free dynamics at T ≃ 2T(c).

Correlated phonons and the Tc-dependent dynamical phonon anomalies

NASA Astrophysics Data System (ADS)

Hakioğlu, T.; Türeci, H.

1997-11-01

Anomalously large low-temperature phonon anharmonicities can lead to static as well as dynamical changes in the low-temperature properties of the electron-phonon system. In this work, we focus our attention on the dynamically generated low-temperature correlations in an interacting electron-phonon system using a self-consistent dynamical approach in the intermediate coupling range. In the context of the model, the polaron correlations are produced by the charge-density fluctuations which are generated dynamically by the electron-phonon coupling. Conversely, the latter is influenced in the presence of the former. The purpose of this work is to examine the dynamics of this dual mechanism between the two using the illustrative Fröhlich model. In particular, the influence of the low-temperature phonon dynamics on the superconducting properties in the intermediate coupling range is investigated. The influence on the Holstein reduction factor as well as the enhancement in the zero-point fluctuations and in the electron-phonon coupling are calculated numerically. We also examine these effects in the presence of superconductivity. Within this model, the contribution of the electron-phonon interaction as one of the important elements in the mechanisms of superconductivity can reach values as high as 15-20% of the characteristic scale of the lattice vibrational energy. The second motivation of this work is to understand the nature of the Tc-dependent temperature anomalies observed in the Debye-Waller factor, dynamical pair correlations, and average atomic vibrational energies for a number of high-temperature superconductors. In our approach we do not claim nor believe that the electron-phonon interaction is the primary mechanism leading to high-temperature superconductivity. Nevertheless, our calculations suggest that the dynamically induced low-temperature phonon correlation model can account for these anomalies and illustrates their possible common origin. Finally, the relevance of incorporating these low-temperature effects into more realistic models of high-temperature superconductivity including both the charge and spin degrees and other similar ideas existing in the literature are discussed.

The Global Optimization of Pt13 Cluster Using the First-Principle Molecular Dynamics with the Quenching Technique

NASA Astrophysics Data System (ADS)

Chen, Xiangping; Duan, Haiming; Cao, Biaobing; Long, Mengqiu

2018-03-01

The high-temperature first-principle molecular dynamics method used to obtain the low energy configurations of clusters [L. L. Wang and D. D. Johnson, PRB 75, 235405 (2007)] is extended to a considerably large temperature range by combination with the quenching technique. Our results show that there are strong correlations between the possibilities for obtaining the ground-state structure and the temperatures. Larger possibilities can be obtained at relatively low temperatures (as corresponds to the pre-melting temperature range). Details of the structural correlation with the temperature are investigated by taking the Pt13 cluster as an example, which suggests a quite efficient method to obtain the lowest-energy geometries of metal clusters.

Temperature-dependent dynamics of bovine casein micelles in the range 10-40 °C.

PubMed

Liu, Dylan Z; Weeks, Michael G; Dunstan, David E; Martin, Gregory J O

2013-12-15

Milk is a complex colloidal system that responds to changes in temperature imposed during processing. Whilst much has been learned about the effects of temperature on milk, little is known about the dynamic response of casein micelles to changes in temperature. In this study, a comprehensive physico-chemical study of casein micelles in skim milk was performed between 10 and 40 °C. When fully equilibrated, the amount of soluble casein, soluble calcium and the pH of skim milk all decreased as a function of increasing temperature, whilst the hydration and volume fraction of the casein micelles decreased. The effect of temperature on casein micelle size, as determined by dynamic light scattering and differential centrifugation, was less straightforward. Real-time measurements of turbidity and pH were used to investigate the dynamics of the system during warming and cooling of milk in the range 10-40 °C. Changes in pH are indicative of changes to the mineral system and the turbidity is a measure of alterations to the casein micelles. The pH and turbidity showed that alterations to both the casein micelles and the mineral system occurred very rapidly on warming. However, whilst mineral re-equilibration occurred very rapidly on cooling, changes to the casein micelle structure continued after 40 min of measurement, returning to equilibrium after 16 h equilibration. Casein micelle structure and the mineral system of milk were both dependent on temperature in the range 10-40 °C. The dynamic response of the mineral system to changes in temperature appeared almost instantaneous whereas equilibration of casein was considerably slower, particularly upon cooling. Copyright © 2013 Elsevier Ltd. All rights reserved.

Dynamic Temperature and Pressure Measurements in the Core of a Propulsion Engine

NASA Technical Reports Server (NTRS)

Schuster, Bill; Gordon, Grant; Hultgren, Lennart S.

2015-01-01

Dynamic temperature and pressure measurements were made in the core of a TECH977 propulsion engine as part of a NASA funded investigation into indirect combustion noise. Dynamic temperature measurements were made in the combustor, the inter-turbine duct, and the mixer using ten two-wire thermocouple probes. Internal dynamic pressure measurements were made at the same locations using piezoresistive transducers installed in semi-infinite coils. Measurements were acquired at four steady state operating conditions covering the range of aircraft approach power settings. Fluctuating gas temperature spectra were computed from the thermocouple probe voltage measurements using a compensation procedure that was developed under previous NASA test programs. A database of simultaneously acquired dynamic temperature and dynamic pressure measurements was produced. Spectral and cross-spectral analyses were conducted to explore the characteristics of the temperature and pressure fluctuations inside the engine, with a particular focus on attempting to identify the presence of indirect combustion noise.

Dynamical properties in supercooling liquid of trehalose aqueous solution studied by Brillouin scattering

NASA Astrophysics Data System (ADS)

Shibata, Tomohiko; Tominaga, Ayane; Takayama, Haruki; Kojima, Seiji

2013-02-01

Brillouin scattering spectroscopy has been applied to study the dynamical properties of glass transition of trehalose aqueous solutions in a high-frequency gigahertz range and in the temperature range (-190°C ≤ T ≤ 100°C). The temperature variations of sound velocity and attenuation were accurately determined using the refractive index measured by a prism-coupling method. The temperature dependence of relaxation time of the structural relaxation process was determined by the Debye model. Its temperature dependence shows Arrhenius behavior in a liquid state. The parameters of Arrhenius law were also determined as a function of trehalose concentration.

Charge carrier dynamics in PMMA-LiClO4 based polymer electrolytes plasticized with different plasticizers

NASA Astrophysics Data System (ADS)

Pal, P.; Ghosh, A.

2017-07-01

We have studied the charge carrier dynamics in poly(methylmethacrylate)-LiClO4 polymer electrolytes plasticized with different plasticizers such as ethylene carbonate (EC), propylene carbonate (PC), polyethylene glycol (PEG), and dimethyl carbonate (DMC). We have measured the broadband complex conductivity spectra of these electrolytes in the frequency range of 0.01 Hz-3 GHz and in the temperature range of 203 K-363 K and analyzed the conductivity spectra in the framework of the random barrier model by taking into account the contribution of the electrode polarization observed at low frequencies and/or at high temperatures. It is observed that the temperature dependences of the ionic conductivity and relaxation time follow the Vogel-Tammann-Fulcher relation for all plasticized electrolytes. We have also performed the scaling of the conductivity spectra, which indicates that the charge carrier dynamics is almost independent of temperature and plasticizers in a limited frequency range. The existence of nearly constant loss in these electrolytes has been observed at low temperatures and/or high frequencies. We have studied the dielectric relaxation in these electrolytes using electric modulus formalism and obtained the stretched exponent and the decay function. We have observed less cooperative ion dynamics in electrolytes plasticized with DMC compared to electrolytes plasticized with EC, PC, and PEG.

Hydration and temperature interdependence of protein picosecond dynamics.

PubMed

Lipps, Ferdinand; Levy, Seth; Markelz, A G

2012-05-14

We investigate the nature of the solvent motions giving rise to the rapid temperature dependence of protein picoseconds motions at 220 K, often referred to as the protein dynamical transition. The interdependence of picoseconds dynamics on hydration and temperature is examined using terahertz time domain spectroscopy to measure the complex permittivity in the 0.2-2.0 THz range for myoglobin. Both the real and imaginary parts of the permittivity over the frequency range measured have a strong temperature dependence at >0.27 h (g water per g protein), however the permittivity change is strongest for frequencies <1 THz. The temperature dependence of the real part of the permittivity is not consistent with the relaxational response of the bound water, and may reflect the low frequency protein structural vibrations slaved to the solvent excitations. The hydration necessary to observe the dynamical transition is found to be frequency dependent, with a critical hydration of 0.19 h for frequencies >1 THz, and 0.27 h for frequencies <1 THz. The data are consistent with the dynamical transition solvent fluctuations requiring only clusters of ~5 water molecules, whereas the enhancement of lowest frequency motions requires a fully spanning water network. This journal is © the Owner Societies 2012

Comparison of high temperature, high frequency core loss and dynamic B-H loops of a 2V-49Fe-49Co and a grain oriented 3Si-Fe alloy

NASA Technical Reports Server (NTRS)

Wieserman, W. R.; Schwarze, G. E.; Niedra, J. M.

1992-01-01

The design of power magnetic components such as transformers, inductors, motors, and generators, requires specific knowledge about the magnetic and electrical characteristics of the magnetic materials used in these components. Limited experimental data exists that characterizes the performance of soft magnetic materials for the combined conditions of high temperature and high frequency over a wide flux density range. An experimental investigation of a 2V-49-Fe-49Co (Supermendur) and a grain oriented 3 Si-Fe (Magnesil) alloy was conducted over the temperature range of 23 to 300 C and frequency range of 0.1 to 10 kHz. The effects of temperature, frequency, and maximum flux density on the core loss and dynamic B-H loops for sinusoidal voltage excitation conditions are examined for each of these materials. A comparison of the core loss of these two materials is also made over the temperature and frequency range investigated.

Nonperturbative study of dynamical SUSY breaking in N =(2 ,2 ) Yang-Mills theory

NASA Astrophysics Data System (ADS)

Catterall, Simon; Jha, Raghav G.; Joseph, Anosh

2018-03-01

We examine the possibility of dynamical supersymmetry breaking in two-dimensional N =(2 ,2 ) supersymmetric Yang-Mills theory. The theory is discretized on a Euclidean spacetime lattice using a supersymmetric lattice action. We compute the vacuum energy of the theory at finite temperature and take the zero-temperature limit. Supersymmetry will be spontaneously broken in this theory if the measured ground-state energy is nonzero. By performing simulations on a range of lattices up to 96 ×96 we are able to perform a careful extrapolation to the continuum limit for a wide range of temperatures. Subsequent extrapolations to the zero-temperature limit yield an upper bound on the ground-state energy density. We find the energy density to be statistically consistent with zero in agreement with the absence of dynamical supersymmetry breaking in this theory.

Dynamic-compliance and viscosity of PET and PEN

NASA Astrophysics Data System (ADS)

Weick, Brian L.

2016-05-01

Complex dynamic-compliance and in-phase dynamic-viscosity data are presented and analyzed for PET and PEN advanced polyester substrates used for magnetic tapes. Frequency-temperature superposition is used to predict long-term behavior. Temperature and frequency ranges for the primary glass transition and secondary transitions are discussed and compared for PET and PEN. Shift factors from frequency-temperature superposition are used to determine activation energies for the transitions, and WLF parameters are determined for the polyester substrates.

Dynamic-compliance and viscosity of PET and PEN

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

Weick, Brian L.

Complex dynamic-compliance and in-phase dynamic-viscosity data are presented and analyzed for PET and PEN advanced polyester substrates used for magnetic tapes. Frequency-temperature superposition is used to predict long-term behavior. Temperature and frequency ranges for the primary glass transition and secondary transitions are discussed and compared for PET and PEN. Shift factors from frequency-temperature superposition are used to determine activation energies for the transitions, and WLF parameters are determined for the polyester substrates.

Heterogeneous Nature of Relaxation Dynamics of Room-Temperature Ionic Liquids (EMIm) 2[Co(NCS) 4] and (BMIm) 2[Co(NCS) 4

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

Hensel-Bielowka, Stella; Wojnarowska, Zaneta; Dzida, Marzena

2015-08-11

Dynamic crossover above T g has been recognized as a characteristic feature of molecular dynamics of liquids approaching glass transition. Experimentally, it is manifested as a change in Vogel–Fulcher–Tammann dependence or a breakdown of the Stokes–Einstein and related relations. In this study, we report the exception from this rather general pattern of behavior. By means of dielectric, ultrasonic, rheological, and calorimetric methods, dynamics of two good ionic conductors (BMIm) 2[Co(NCS) 4] and (EMIm) 2[Co(NCS) 4] of less common stoichiometry (2:1) was studied in a very broad temperature range. However, none of the mentioned dynamic changes was observed in the entiremore » studied temperature range. On the contrary, the single VFT and the same fractional Walden coefficient were found for conductivity and viscosity changes over 12 decades. Finally and moreover, ultrasonic studies revealed that the data at temperatures which cover the normal liquid region cannot be fitted by a single exponential decay, and the Cole–Cole function should be used instead.« less

Heterogeneous nature of relaxation dynamics of room-temperature ionic liquids (EMIm) 2[Co(NCS) 4] and (BMIm) 2[Co(NCS) 4

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

Hensel-Bielowka, Stella; Wojnarowska, Zaneta E.; Dzida, Marzena

2015-08-11

Dynamic crossover above T g has been recognized as a characteristic feature of molecular dynamics of liquids approaching glass transition. Experimentally, it is manifested as a change in Vogel Fulcher Tammann dependence or a breakdown of the Stokes Einstein and related relations. In this paper, we report the exception from this rather general pattern of behavior. By means of dielectric, ultrasonic, rheological, and calorimetric methods, dynamics of two good ionic conductors (BMIm) 2[Co(NCS) 4] and (EMIm) 2[Co(NCS) 4] of less common stoichiometry (2:1) was studied in a very broad temperature range. However, none of the mentioned dynamic changes was observedmore » in the entire studied temperature range. On the contrary, the single VFT and the same fractional Walden coefficient were found for conductivity and viscosity changes over 12 decades. Furthermore, ultrasonic studies revealed that the data at temperatures which cover the normal liquid region cannot be fitted by a single exponential decay, and the Cole Cole function should be used instead.« less

Structure and dynamics of GeoCyp: a thermophilic cyclophilin with a novel substrate binding mechanism that functions efficiently at low temperatures

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

Holliday, Michael; Camilloni, Carlo; Armstrong, Geoffrey S.

2015-05-26

Thermophilic proteins have found extensive use in research and industrial applications due to their high stability and functionality at elevated temperatures while simultaneously providing valuable insight into our understanding of protein folding, stability, dynamics, and function. Cyclophilins, a ubiquitously expressed family of peptidyl-prolyl isomerases with a range of biological functions and disease associations, have been utilized both for conferring stress tolerances and in exploring the link between conformational dynamics and enzymatic function. To date, however, no active thermophilic cyclophilin has been fully biophysically characterized. Here, we determine the structure of a thermophilic cyclophilin (GeoCyp) from Geobacillus kaustophilus, characterize its dynamicmore » motions over several timescales using an array of methodologies that include chemical shift-based methods and relaxation experiments over a range of temperatures, and measure catalytic activity over a range of temperatures in order to compare structure, dynamics, and function to a mesophilic counterpart, human Cyclophilin A (CypA). Unlike most thermophile/mesophile pairs, GeoCyp catalysis is not substantially impaired at low temperatures as compared to CypA, retaining ~70% of the activity of its mesophilic counterpart. Examination of substrate-bound ensembles reveals a mechanism by which the two cyclophilins may have adapted to their environments through altering dynamic loop motions and a critical residue that acts as a clamp to regulate substrate binding differentially in CypA and GeoCyp. Despite subtle differences in conformational movements, dynamics over fast (ps-ns) and slow (μs) timescales are largely conserved between the two proteins.« less

Coupling between amino acid and water dynamics by broadband dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Saiz, Luciana; Cerveny, Silvina

2014-05-01

The dynamics of proline aqueous solution was investigated for water concentrations from 40 to 60 wt% by dielectric spectroscopy (106 - 109 Hz) in the temperature range from 230 to 300 K, where the solutions remain amorphous. We found two relaxation processes, related with the reorientation of proline and water as previously observed in a higher frequency range at room temperature [1]. We found that both dynamics are strongly coupled, as previously observed in hydrated proteins powders, in spite of the fact that a single amino acid is a molecule much simpler than a protein.

Temperature dependence of dynamic deformation in FCC metals, aluminum and invar

DOE PAGES

Chen, Laura; Swift, D. C.; Austin, R. A.; ...

2017-01-01

Laser-driven shock experiments were performed on fcc metals, aluminum and invar, at a range of initial temperatures from approximately 120-800 K to explore the effect of initial temperature on dynamic strength properties at strain rates reaching up to 10 7 s -1. In aluminum, velocimetry data demonstrated an increase of peak stress of the elastic wave, σ E, with initial temperature. Alternatively, for invar, σ E exhibits little-to-no decrease over the same initial temperature range. Aluminum’s unusual deformation behavior is found to primarily be due to anharmonic vibrational effects. Differences in the magnetic structure of aluminum and invar can accountmore » for discrepancies in high rate deformation behavior.« less

Ion transport and structural dynamics in homologous ammonium and phosphonium-based room temperature ionic liquids

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

Griffin, Philip J., E-mail: pgrif@seas.upenn.edu; Holt, Adam P.; Tsunashima, Katsuhiko

2015-02-28

Charge transport and structural dynamics in a homologous pair of ammonium and phosphonium based room temperature ionic liquids (ILs) have been characterized over a wide temperature range using broadband dielectric spectroscopy and quasi-elastic light scattering spectroscopy. We have found that the ionic conductivity of the phosphonium based IL is significantly enhanced relative to the ammonium homolog, and this increase is primarily a result of a lower glass transition temperature and higher ion mobility. Additionally, these ILs exhibit pronounced secondary relaxations which are strongly influenced by the atomic identity of the cation charge center. While the secondary relaxation in the phosphoniummore » IL has the expected Arrhenius temperature dependence characteristic of local beta relaxations, the corresponding relaxation process in the ammonium IL was found to exhibit a mildly non-Arrhenius temperature dependence in the measured temperature range—indicative of molecular cooperativity. These differences in both local and long-range molecular dynamics are a direct reflection of the subtly different inter-ionic interactions and mesoscale structures found in these homologous ILs.« less

32-channel pyrometer with high dynamic range for studies of shocked nanothermites

NASA Astrophysics Data System (ADS)

Bassett, Will P.; Dlott, Dana D.

2017-01-01

A 32-channel optical pyrometer has been developed for studying temperature dynamics of shock-initiated reactive materials with one nanosecond time resolution and high dynamic range. The pyrometer consists of a prism spectrograph which directs the spectrally-resolved emission to 32 fiber optics and 32 photomultiplier tubes and digitizers. Preliminary results show shock-initiated reactions of a nanothermite composite, nano CuO/Al in nitrocellulose binder, consists of three stages. The first stage occurred at 30 ns, right after the shock unloaded, the second stage at 100 ns and the third at 1 μs, and the temperatures ranged from 2100K to 3000K. Time-resolved emission spectra suggest hot spots formed during shock unloading, which initiated the bulk thermite/nitrocellulose reaction.

From boiling point to glass transition temperature: transport coefficients in molecular liquids follow three-parameter scaling.

PubMed

Schmidtke, B; Petzold, N; Kahlau, R; Hofmann, M; Rössler, E A

2012-10-01

The phenomenon of the glass transition is an unresolved problem in condensed matter physics. Its prominent feature, the super-Arrhenius temperature dependence of the transport coefficients, remains a challenge to be described over the full temperature range. For a series of molecular glass formers, we combined τ(T) collected from dielectric spectroscopy and dynamic light scattering covering a range 10(-12) s < τ(T) < 10(2) s. Describing the dynamics in terms of an activation energy E(T), we distinguish a high-temperature regime characterized by an Arrhenius law with a constant activation energy E(∞) and a low-temperature regime for which E(coop)(T) ≡ E(T)-E(∞) increases exponentially while cooling. A scaling is introduced, specifically E(coop)(T)/E(∞) [proportionality] exp[-λ(T/T(A)-1)], where λ is a fragility parameter and T(A) a reference temperature proportional to E(∞). In order to describe τ(T) still the attempt time τ(∞) has to be specified. Thus, a single interaction parameter E(∞) describing the high-temperature regime together with λ controls the temperature dependence of low-temperature cooperative dynamics.

Copper nanocluster growth at experimental conditions using temperature accelerated dynamics

NASA Astrophysics Data System (ADS)

Dias, C. S.; Cadilhe, A. C.; Voter, A. F.

2009-03-01

We study the dynamics of vapor phase cluster growth near experimental conditions of pressure at temperatures below 200K. To this end, we carried out temperature accelerated dynamics (TAD) simulations at different vapor pressures to characterize the morphology of the resulting nanoparticles, which leads to a range of values of the flux of impinging atoms at fixed vapor temperature. At typical experimental pressures of 10-3-10-4 bar TAD provides substantial boost over regular Molecular Dynamics (MD). TAD is also advantageous over MD, regarding the sampling of the network of visited states, which provides a deeper understanding of the evolution of the system. We characterize the growth of such clusters at different vapor pressures.

An integrate-over-temperature approach for enhanced sampling.

PubMed

Gao, Yi Qin

2008-02-14

A simple method is introduced to achieve efficient random walking in the energy space in molecular dynamics simulations which thus enhances the sampling over a large energy range. The approach is closely related to multicanonical and replica exchange simulation methods in that it allows configurations of the system to be sampled in a wide energy range by making use of Boltzmann distribution functions at multiple temperatures. A biased potential is quickly generated using this method and is then used in accelerated molecular dynamics simulations.

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

DOE PAGES

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.; ...

2017-10-25

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Dynamic Scaling of Colloidal Gel Formation at Intermediate Concentrations

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

Zhang, Qingteng; Bahadur, Divya; Dufresne, Eric M.

Here, we have examined the formation and dissolution of gels composed of intermediate volume-fraction nanoparticles with temperature-dependent short-range attractions using small-angle x-ray scatter- ing (SAXS), x-ray photon correlation spectroscopy (XPCS), and rheology to obtain nanoscale and macroscale sensitivity to structure and dynamics. Gel formation after temperature quenches to the vicinity of the rheologically-determined gel temperature, T gel, was characterized via the slow-down of dynamics and changes in microstructure observed in the intensity autocorrelation functions and structure factor, respectively, as a function of quench depth (ΔT = T quench - T gel), wave vector, and formation time (t f). We findmore » similar patterns in the slow-down of dynamics that maps the wave-vector-dependent dynamics at a particular ΔT and t f to that at other ΔTs and t fs via an effective scaling temperature, Ts. A single Ts applies to a broad range of ΔT and tf but does depend on the particle size. The rate of formation implied by the scaling is a far stronger function of ΔT than that of the attraction strength between colloids. Finally, we interpret this strong temperature de- pendence in terms of changes in cooperative bonding required to form stable, energetically favored, local structures.« less

Diffusion of GPI-anchored proteins is influenced by the activity of dynamic cortical actin.

PubMed

Saha, Suvrajit; Lee, Il-Hyung; Polley, Anirban; Groves, Jay T; Rao, Madan; Mayor, Satyajit

2015-11-05

Molecular diffusion at the surface of living cells is believed to be predominantly driven by thermal kicks. However, there is growing evidence that certain cell surface molecules are driven by the fluctuating dynamics of cortical cytoskeleton. Using fluorescence correlation spectroscopy, we measure the diffusion coefficient of a variety of cell surface molecules over a temperature range of 24-37 °C. Exogenously incorporated fluorescent lipids with short acyl chains exhibit the expected increase of diffusion coefficient over this temperature range. In contrast, we find that GPI-anchored proteins exhibit temperature-independent diffusion over this range and revert to temperature-dependent diffusion on cell membrane blebs, in cells depleted of cholesterol, and upon acute perturbation of actin dynamics and myosin activity. A model transmembrane protein with a cytosolic actin-binding domain also exhibits the temperature-independent behavior, directly implicating the role of cortical actin. We show that diffusion of GPI-anchored proteins also becomes temperature dependent when the filamentous dynamic actin nucleator formin is inhibited. However, changes in cortical actin mesh size or perturbation of branched actin nucleator Arp2/3 do not affect this behavior. Thus cell surface diffusion of GPI-anchored proteins and transmembrane proteins that associate with actin is driven by active fluctuations of dynamic cortical actin filaments in addition to thermal fluctuations, consistent with expectations from an "active actin-membrane composite" cell surface. © 2015 Saha et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

Dynamics of polydots: Soft luminescent polymeric nanoparticles

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

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

Dynamics of polydots: Soft luminescent polymeric nanoparticles

DOE PAGES

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; ...

2016-03-04

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

Hot deformation characteristics of INCONEL alloy MA 754 and development of a processing map

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

Somani, M.C.; Muraleedharan, K.; Birla, N.C.

1994-08-01

The characteristics of hot deformation of INCONEL alloy MA 754 have been studies using processing maps obtained on the basis of flow stress data generated in compression in the temperature range 700 C to 1,150 C and strain rate range 0.001 to 100 s[sup [minus]1]. The map exhibited three domains. (1) A domain of dynamic recovery occurs in the temperature range 800 C to 1,075 C and strain rate range 0.02 to 2 s[sup [minus]1], with a peak efficiency of 18 pct occurring at 950 C and 0.1 s [sup [minus]1]. Transmission electron microscope (TEM) micrographs revealed stable subgrain structuremore » in this domain with the subgrain size increasing exponentially with an increase in temperature. (2) A domain exhibiting grain boundary cracking occurs at temperatures lower than 800 C and strain rates lower than 0.01 s[sup [minus]1]. (3) A domain exhibiting intense grain boundary cavitation occurs at temperatures higher than 1075 C. The material did not exhibit a dynamic recrystallization (DRX) domain, unlike other superalloys. At strain rates higher than about 1 s[sup [minus]1], the material exhibits flow instabilities manifesting as kinking of the elongated grains and adiabatic shear bands. The materials may be safely worked in the domain of dynamic recovery but can only be statically recrystallized.« less

Role of five-fold symmetry in undercooled Al-Cu binary alloys

NASA Astrophysics Data System (ADS)

Pasturel, A.; Jakse, N.

2018-04-01

We investigate the role of five-fold symmetry (FFS) in undercooled Al1-xCux liquids (x = 0.3 and 0.4) using ab initio molecular dynamics simulations. We show that the structure factors and pair-correlation functions display characteristic features which are compatible with the occurrence of FFS and the emergence of a medium range order (MRO) below a temperature TX located close to the liquidus temperature. Then, we demonstrate that the formation of MRO is associated with a strong increase in local FFS-motifs which become more and more connected with decreasing temperature. From the temperature dependence of dynamic properties, we find that TX corresponds also to the onset of dynamic phenomena, like the non-Arrhenius temperature dependence of transport properties and the emergence of dynamical heterogeneities (DHs). Finally, we clearly identify a relationship between the fivefold topology at the medium-range scale (IMRO) and the spatial distribution of DHs using isoconfigurational ensemble simulations. This questions the direct role of the connectivity of five-fold-based motifs found in IMRO in nucleation of the parent crystalline ground states, namely, Al2Cu and Al3Cu2, which also display local ordering with a significant degree of FFS.

C-Phycocyanin Hydration Water Dynamics in the Presence of Trehalose: An Incoherent Elastic Neutron Scattering Study at Different Energy Resolutions

PubMed Central

Gabel, Frank; Bellissent-Funel, Marie-Claire

2007-01-01

We present a study of C-phycocyanin hydration water dynamics in the presence of trehalose by incoherent elastic neutron scattering. By combining data from two backscattering spectrometers with a 10-fold difference in energy resolution we extract a scattering law S(Q,ω) from the Q-dependence of the elastic intensities without sampling the quasielastic range. The hydration water is described by two dynamically different populations—one diffusing inside a sphere and the other diffusing quasifreely—with a population ratio that depends on temperature. The scattering law derived describes the experimental data from both instruments excellently over a large temperature range (235–320 K). The effective diffusion coefficient extracted is reduced by a factor of 10–15 with respect to bulk water at corresponding temperatures. Our approach demonstrates the benefits and the efficiency of using different energy resolutions in incoherent elastic neutron scattering over a large angular range for the study of biological macromolecules and hydration water. PMID:17350998

Water dynamics in rigid ionomer networks.

PubMed

Osti, N C; Etampawala, T N; Shrestha, U M; Aryal, D; Tyagi, M; Diallo, S O; Mamontov, E; Cornelius, C J; Perahia, D

2016-12-14

The dynamics of water within ionic polymer networks formed by sulfonated poly(phenylene) (SPP), as revealed by quasi-elastic neutron scattering (QENS), is presented. These polymers are distinguished from other ionic macromolecules by their rigidity and therefore in their network structure. QENS measurements as a function of temperature as the fraction of ionic groups and humidity were varied have shown that the polymer molecules are immobile while absorbed water molecules remain dynamic. The water molecules occupy multiple sites, either bound or loosely constrained, and bounce between the two. With increasing temperature and hydration levels, the system becomes more dynamic. Water molecules remain mobile even at subzero temperatures, illustrating the applicability of the SPP membrane for selective transport over a broad temperature range.

Constitutive modeling and dynamic softening mechanism during hot deformation of an ultra-pure 17%Cr ferritic stainless steel stabilized with Nb

NASA Astrophysics Data System (ADS)

Gao, Fei; Liu, Zhenyu; Misra, R. D. K.; Liu, Haitao; Yu, Fuxiao

2014-09-01

The hot deformation behavior of an ultra-pure 17%Cr ferritic stainless steel was studied in the temperature range of 750-1000 °C and strain rates of 0.5 to 10 s-1 using isothermal hot compression tests in a thermomechanical simulator. The microstructural evolution was investigated using electron backscattered diffraction and transmission electron microscopy. A modified constitutive equation considering the effect of strain on material constant was developed, which predicted the flow stress for the deformation conditions studied, except at 950 °C in 1 s-1 and 900 °C in 10 s-1. Decreasing deformation temperature and increasing strain was beneficial in refining the microstructure. Decreasing deformation temperature, the in-grain shear bands appeared in the microstructure. It is suggested that the dynamic softening mechanism is closely related to deformation temperature. At low deformation temperature, dynamic recovery was major softening mechanism and no dynamic recrystallization occurred. At high deformation temperature, dynamic softening was explained in terms of efficient dynamic recovery and limited continuous dynamic recrystallization. A drop in the flow stress was not found due to very small fraction of new grains nucleated during dynamic recrystallization.

Dynamic Properties of Human Tympanic Membrane Based on Frequency-Temperature Superposition

PubMed Central

Zhang, Xiangming; Gan, Rong Z.

2012-01-01

The human tympanic membrane (TM) transfers sound in the ear canal into the mechanical vibration of the ossicles in the middle ear. The dynamic properties of TM directly affect the middle ear transfer function. The static or quasi-static mechanical properties of TM were reported in the literature, but the dynamic properties of TM over the auditory frequency range are very limited. In this paper, a new method was developed to measure the dynamic properties of human TM using the Dynamic-Mechanical Analyzer (DMA). The test was conducted at the frequency range of 1 to 40 Hz at three different temperatures: 5°, 25° and 37°C. The frequency-temperature superposition was applied to extend the testing frequency range to a much higher level (at least 3800 Hz). The generalized linear solid model was employed to describe the constitutive relation of the TM. The storage modulus E’ and the loss modulus E” were obtained from 11 specimens. The mean storage modulus was 15.1 MPa at 1 Hz and 27.6 MPa at 3800 Hz. The mean loss modulus was 0.28 MPa at 1 Hz and 4.1 MPa at 3800 Hz. The results show that the frequency-temperature superposition is a feasible approach to study the dynamic properties of the ear soft tissues. The dynamic properties of human TM obtained in this study provide a better description of the damping behavior of ear tissues. The properties can be transferred into the finite element (FE) model of the human ear to replace the Rayleigh type damping. The data reported here contribute to the biomechanics of the middle ear and improve the accuracy of the FE model for the human ear. PMID:22820983

Fiber optic photoelastic pressure sensor for high temperature gases

NASA Technical Reports Server (NTRS)

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

1990-01-01

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

Relaxation dynamics in AgI-doped silver vanadate superionic glasses.

PubMed

Bhattacharya, S; Ghosh, A

2005-09-22

Relaxation dynamics of Ag+ ions in several series of AgI-Ag2O-V2O5 superionic glasses has been studied in the frequency range from 10 Hz to 2 MHz and in the temperature range from 93 to 323 K. The composition dependence of the dc conductivity and the activation energy of these glasses has been compared with those of AgI-doped silver phosphate and borate glasses. The frequency-dependent electrical data have been analyzed in the framework of conductivity formalism. We have obtained the mobile ion concentration and the power-law exponent from the analysis of the conductivity spectra. We have observed that the concentration of Ag+ ions is independent of temperature and the conductivity is primarily determined by the mobility. A fraction of the Ag+ ions in the glass compositions are involved in the dynamic process. We have also shown that the power-law exponent is independent of temperature. The results are also supported by the temperature and composition independence of the scaling of the conductivity spectra.

Time and temperature dependent modulus of pyrrone and polyimide moldings

NASA Technical Reports Server (NTRS)

Lander, L. L.

1972-01-01

A method is presented by which the modulus obtained from a stress relaxation test can be used to estimate the modulus which would be obtained from a sonic vibration test. The method was applied to stress relaxation, sonic vibration, and high speed stress-strain data which was obtained on a flexible epoxy. The modulus as measured by the three test methods was identical for identical test times, and a change of test temperature was equivalent to a shift in the logarithmic time scale. An estimate was then made of the dynamic modulus of moldings of two Pyrrones and two polyimides, using stress relaxation data and the method of analysis which was developed for the epoxy. Over the common temperature range (350 to 500 K) in which data from both types of tests were available, the estimated dynamic modulus value differed by only a few percent from the measured value. As a result, it is concluded that, over the 500 to 700 K temperature range, the estimated dynamic modulus values are accurate.

A simplified model to predict diurnal water temperature dynamics in a shallow tropical water pool.

PubMed

Paaijmans, Krijn P; Heusinkveld, Bert G; Jacobs, Adrie F G

2008-11-01

Water temperature is a critical regulator in the growth and development of malaria mosquito immatures, as they are poikilothermic. Measuring or estimating the diurnal temperature ranges to which these immatures are exposed is of the utmost importance, as these immatures will develop into adults that can transmit malaria. Recent attempts to predict the daily water temperature dynamics in mosquito breeding sites in Kenya have been successful. However, the developed model may be too complex, as the sophisticated equipment that was used for detailed meteorological observations is not widely distributed in Africa, making it difficult to predict the daily water temperature dynamics on a local scale. Therefore, we compared two energy budget models with earlier made observations of the daily water temperature dynamics in a small, shallow and clear water pool (diameter 0.96 m, depth 0.32 m) in Kenya. This paper describes (1) a complex 1-Dimensional model, and (2) a simplified second model, and (3) shows that both models mimic the water temperature dynamics in the water pool accurately. The latter model has the advantage that it only needs common weather data (air temperature, air humidity, wind speed and cloud cover) to estimate the diurnal temperature dynamics in breeding sites of African malaria mosquitoes.

Nocturnal Near-Surface Temperature, but not Flow Dynamics, can be Predicted by Microtopography in a Mid-Range Mountain Valley

NASA Astrophysics Data System (ADS)

Pfister, Lena; Sigmund, Armin; Olesch, Johannes; Thomas, Christoph K.

2017-11-01

We investigate nocturnal flow dynamics and temperature behaviour near the surface of a 170-m long gentle slope in a mid-range mountain valley. In contrast to many existing studies focusing on locations with significant topographic variations, gentle slopes cover a greater spatial extent of the Earth's surface. Air temperatures were measured using the high-resolution distributed-temperature-sensing method within a two-dimensional fibre-optic array in the lowest metre above the surface. The main objectives are to characterize the spatio-temporal patterns in the near-surface temperature and flow dynamics, and quantify their responses to the microtopography and land cover. For the duration of the experiment, including even clear-sky nights with weak winds and strong radiative forcing, the classical cold-air drainage predicted by theory could not be detected. In contrast, we show that the airflow for the two dominant flow modes originates non-locally. The most abundant flow mode is characterized by vertically-decoupled layers featuring a near-surface flow perpendicular to the slope and strong stable stratification, which contradicts the expectation of a gravity-driven downslope flow of locally produced cold air. Differences in microtopography and land cover clearly affect spatio-temporal temperature perturbations. The second most abundant flow mode is characterized by strong mixing, leading to vertical coupling with airflow directed down the local slope. Here variations of microtopography and land cover lead to negligible near-surface temperature perturbations. We conclude that spatio-temporal temperature perturbations, but not flow dynamics, can be predicted by microtopography, which complicates the prediction of advective-heat components and the existence and dynamics of cold-air pools in gently sloped terrain in the absence of observations.

Surprises from quenches in long-range-interacting systems: temperature inversion and cooling

NASA Astrophysics Data System (ADS)

Gupta, Shamik; Casetti, Lapo

2016-10-01

What happens when one of the parameters governing the dynamics of a long-range interacting system of particles in thermal equilibrium is abruptly changed (quenched) to a different value? While a short-range system, under the same conditions, will relax in time to a new thermal equilibrium with a uniform temperature across the system, a long-range system shows a fast relaxation to a non-equilibrium quasistationary state (QSS). The lifetime of such an off-equilibrium state diverges with the system size, and the temperature is non-uniform across the system. Quite surprisingly, the density profile in the QSS obtained after the quench is anticorrelated with the temperature profile in space, thus exhibiting the phenomenon of temperature inversion: denser regions are colder than sparser ones. We illustrate with extensive molecular dynamics simulations the ubiquity of this scenario in a prototypical long-range interacting system subject to a variety of quenching protocols, and in a model that mimics an experimental setup of atoms interacting with light in an optical cavity. We further demonstrate how a procedure of iterative quenching combined with filtering out the high-energy particles in the system may be employed to cool the system. Temperature inversion is observed in nature in some astrophysical settings; our results imply that such a phenomenon should be observable, and could even be exploitable to advantage, also in controlled laboratory experiments.

The importance of temperature fluctuations in understanding mosquito population dynamics and malaria risk.

PubMed

Beck-Johnson, Lindsay M; Nelson, William A; Paaijmans, Krijn P; Read, Andrew F; Thomas, Matthew B; Bjørnstad, Ottar N

2017-03-01

Temperature is a key environmental driver of Anopheles mosquito population dynamics; understanding its central role is important for these malaria vectors. Mosquito population responses to temperature fluctuations, though important across the life history, are poorly understood at a population level. We used stage-structured, temperature-dependent delay-differential equations to conduct a detailed exploration of the impacts of diurnal and annual temperature fluctuations on mosquito population dynamics. The model allows exploration of temperature-driven temporal changes in adult age structure, giving insights into the population's capacity to vector malaria parasites. Because of temperature-dependent shifts in age structure, the abundance of potentially infectious mosquitoes varies temporally, and does not necessarily mirror the dynamics of the total adult population. In addition to conducting the first comprehensive theoretical exploration of fluctuating temperatures on mosquito population dynamics, we analysed observed temperatures at four locations in Africa covering a range of environmental conditions. We found both temperature and precipitation are needed to explain the observed malaria season in these locations, enhancing our understanding of the drivers of malaria seasonality and how temporal disease risk may shift in response to temperature changes. This approach, tracking both mosquito abundance and age structure, may be a powerful tool for understanding current and future malaria risk.

Strain characteristics of the silica-based fiber Bragg gratings for 30-273 K

NASA Astrophysics Data System (ADS)

Li, Litong; Lv, Dajuan; Yang, Minghong; Xiong, Liangming; Luo, Jie; Tan, Lu

2018-06-01

This work studied the strain coefficient of silica-based fiber Bragg grating (FBG) at cryogenic temperatures. A dynamic temperature test with an oxygen-free copper specimen in the temperature range of 30-273 K was designed. The relationship between the strain coefficient and temperature could be characterized by three-order polynomial. A static tensile test was carried out in liquid nitrogen environment verified the effectiveness of the dynamic results. Good correlation was obtained from the two experiment results. Finally, the factors affecting the measurement error were discussed.

Cooperative Investigation of Relationship Between Static and Fatigue Properties of Wrought N-155 Alloy at Elevated Temperatures

NASA Technical Reports Server (NTRS)

1956-01-01

Report presents the correlation of extensive data obtained relating properties of wrought n-155 alloy under static, combined static and dynamic, and complete reversed dynamic stress conditions. Time period for fracture ranged from 50 to 500 hours at room temperature, 1,000 degrees, 1,200 degrees, and 1,500 degrees F.

An Overview of NASA Space Cryocooler Programs--2006

NASA Technical Reports Server (NTRS)

Ross, Ronald G., Jr.; Boyle, R. F.

2006-01-01

Mechanical cryocoolers represent a significant enabling technology for NASA's Earth and Space Science Enterprises. Many of NASA's space instruments require cryogenic refrigeration to improve dynamic range, extend wavelength coverage, or enable the use of advanced detectors to observe a wide range of phenomena--from crop dynamics to stellar birth. Reflecting the relative maturity of the technology at these temperatures, the largest utilization of coolers over the last fifteen years has been for instruments operating at medium to high cryogenic temperatures (55 to 150K). For the future, important new developments are focusing on the lower temperature range, from 6 to 20 K, in support of studies of the origin of the Universe and the search for planets around distant stars. NASA's development of a 20K cryocooler for the European Planck spacecraft and a 6 K cryocooler for the MIRI instrument on the James Webb Space Telescope (JWST) are examples of the thrust to provide low-temperature cooling for this class of future missions.

Relation of short-range and long-range lithium ion dynamics in glass-ceramics: Insights from 7Li NMR field-cycling and field-gradient studies

NASA Astrophysics Data System (ADS)

Haaks, Michael; Martin, Steve W.; Vogel, Michael

2017-09-01

We use various 7Li NMR methods to investigate lithium ion dynamics in 70Li 2S-30 P 2S5 glass and glass-ceramic obtained from this glass after heat treatment. We employ 7Li spin-lattice relaxometry, including field-cycling measurements, and line-shape analysis to investigate short-range ion jumps as well as 7Li field-gradient approaches to characterize long-range ion diffusion. The results show that ceramization substantially enhances the lithium ion mobility on all length scales. For the 70Li 2S-30 P 2S5 glass-ceramic, no evidence is found that bimodal dynamics result from different ion mobilities in glassy and crystalline regions of this sample. Rather, 7Li field-cycling relaxometry shows that dynamic susceptibilities in broad frequency and temperature ranges can be described by thermally activated jumps governed by a Gaussian distribution of activation energies g (Ea) with temperature-independent mean value Em=0.43 eV and standard deviation σ =0.07 eV . Moreover, use of this distribution allows us to rationalize 7Li line-shape results for the local ion jumps. In addition, this information about short-range ion dynamics further explains 7Li field-gradient results for long-range ion diffusion. In particular, we quantitatively show that, consistent with our experimental results, the temperature dependence of the self-diffusion coefficient D is not described by the mean activation energy Em of the local ion jumps, but by a significantly smaller apparent value whenever the distribution of correlation times G (logτ ) of the jump motion derives from an invariant distribution of activation energies and, hence, continuously broadens upon cooling. This effect occurs because the harmonic mean, which determines the results of diffusivity or also conductivity studies, continuously separates from the peak position of G (logτ ) when the width of this distribution increases.

Finite-temperature time-dependent variation with multiple Davydov states

NASA Astrophysics Data System (ADS)

Wang, Lu; Fujihashi, Yuta; Chen, Lipeng; Zhao, Yang

2017-03-01

The Dirac-Frenkel time-dependent variational approach with Davydov Ansätze is a sophisticated, yet efficient technique to obtain an accurate solution to many-body Schrödinger equations for energy and charge transfer dynamics in molecular aggregates and light-harvesting complexes. We extend this variational approach to finite temperature dynamics of the spin-boson model by adopting a Monte Carlo importance sampling method. In order to demonstrate the applicability of this approach, we compare calculated real-time quantum dynamics of the spin-boson model with that from numerically exact iterative quasiadiabatic propagator path integral (QUAPI) technique. The comparison shows that our variational approach with the single Davydov Ansätze is in excellent agreement with the QUAPI method at high temperatures, while the two differ at low temperatures. Accuracy in dynamics calculations employing a multitude of Davydov trial states is found to improve substantially over the single Davydov Ansatz, especially at low temperatures. At a moderate computational cost, our variational approach with the multiple Davydov Ansatz is shown to provide accurate spin-boson dynamics over a wide range of temperatures and bath spectral densities.

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.

Species Turnover through Time: Colonization and Extinction Dynamics across Metacommunities.

PubMed

Nuvoloni, Felipe Micali; Feres, Reinaldo José Fazzio; Gilbert, Benjamin

2016-06-01

Island biogeography and metacommunity theory often use equilibrium assumptions to predict local diversity, yet nonequilibrium dynamics are common in nature. In nonequilibrium communities, local diversity fluctuates through time as the relative importance of colonization and extinction change. Here, we test the prevalence and causes of nonequilibrium dynamics in metacommunities of mites associated with rubber trees distributed over large spatial (>1,000 km) and temporal (>30-60 generations) scales in Brazil. We measured colonization and extinction rates to test species turnover and nonequilibrium dynamics over a growing season. Mite metacommunities exhibited nonequilibrium dynamics for most months of the year, and these dynamics tracked climatic conditions. Monthly shifts in temperature of more than 1°C resulted in nonequilibrium dynamics, as did mean temperatures outside of two critical ranges. Nonequilibrium dynamics were caused by a change in colonization with temperature change and changes in both colonization and extinction with absolute temperature. Species turnover showed different trends; high relative humidity increased both colonization and extinction rates, increasing turnover but not nonequilibrium dynamics. Our study illustrates that testing nonequilibrium dynamics can provide new insights into the drivers of colonization, extinction, and diversity fluctuations in metacommunities.

New Insights into the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction: A Time-of-Flight Quasi-Elastic Neutron Scattering Study.

PubMed

Guilbert, Anne A Y; Zbiri, Mohamed; Jenart, Maud V C; Nielsen, Christian B; Nelson, Jenny

2016-06-16

The molecular dynamics of organic semiconductor blend layers are likely to affect the optoelectronic properties and the performance of devices such as solar cells. We study the dynamics (5-50 ps) of the poly(3-hexylthiophene) (P3HT): phenyl-C61-butyric acid methyl ester (PCBM) blend by time-of-flight quasi-elastic neutron scattering, at temperatures in the range 250-360 K, thus spanning the glass transition temperature region of the polymer and the operation temperature of an OPV device. The behavior of the QENS signal provides evidence for the vitrification of P3HT upon blending, especially above the glass transition temperature, and the plasticization of PCBM by P3HT, both dynamics occurring on the picosecond time scale.

Temperature drives abundance fluctuations, but spatial dynamics is constrained by landscape configuration: Implications for climate-driven range shift in a butterfly.

PubMed

Fourcade, Yoan; Ranius, Thomas; Öckinger, Erik

2017-10-01

Prediction of species distributions in an altered climate requires knowledge on how global- and local-scale factors interact to limit their current distributions. Such knowledge can be gained through studies of spatial population dynamics at climatic range margins. Here, using a butterfly (Pyrgus armoricanus) as model species, we first predicted based on species distribution modelling that its climatically suitable habitats currently extend north of its realized range. Projecting the model into scenarios of future climate, we showed that the distribution of climatically suitable habitats may shift northward by an additional 400 km in the future. Second, we used a 13-year monitoring dataset including the majority of all habitat patches at the species northern range margin to assess the synergetic impact of temperature fluctuations and spatial distribution of habitat, microclimatic conditions and habitat quality, on abundance and colonization-extinction dynamics. The fluctuation in abundance between years was almost entirely determined by the variation in temperature during the species larval development. In contrast, colonization and extinction dynamics were better explained by patch area, between-patch connectivity and host plant density. This suggests that the response of the species to future climate change may be limited by future land use and how its host plants respond to climate change. It is, thus, probable that dispersal limitation will prevent P. armoricanus from reaching its potential future distribution. We argue that models of range dynamics should consider the factors influencing metapopulation dynamics, especially at the range edges, and not only broad-scale climate. It includes factors acting at the scale of habitat patches such as habitat quality and microclimate and landscape-scale factors such as the spatial configuration of potentially suitable patches. Knowledge of population dynamics under various environmental conditions, and the incorporation of realistic scenarios of future land use, appears essential to provide predictions useful for actions mitigating the negative effects of climate change. © 2017 The Authors. Journal of Animal Ecology © 2017 British Ecological Society.

Highly Sensitive Temperature Sensors Based on Fiber-Optic PWM and Capacitance Variation Using Thermochromic Sensing Membrane.

PubMed

Khan, Md Rajibur Rahaman; Kang, Shin-Won

2016-07-09

In this paper, we propose a temperature/thermal sensor that contains a Rhodamine-B sensing membrane. We applied two different sensing methods, namely, fiber-optic pulse width modulation (PWM) and an interdigitated capacitor (IDC)-based temperature sensor to measure the temperature from 5 °C to 100 °C. To the best of our knowledge, the fiber-optic PWM-based temperature sensor is reported for the first time in this study. The proposed fiber-optic PWM temperature sensor has good sensing ability; its sensitivity is ~3.733 mV/°C. The designed temperature-sensing system offers stable sensing responses over a wide dynamic range, good reproducibility properties with a relative standard deviation (RSD) of ~0.021, and the capacity for a linear sensing response with a correlation coefficient of R² ≈ 0.992 over a wide sensing range. In our study, we also developed an IDC temperature sensor that is based on the capacitance variation principle as the IDC sensing element is heated. We compared the performance of the proposed temperature-sensing systems with different fiber-optic temperature sensors (which are based on the fiber-optic wavelength shift method, the long grating fiber-optic Sagnac loop, and probe type fiber-optics) in terms of sensitivity, dynamic range, and linearity. We observed that the proposed sensing systems have better sensing performance than the above-mentioned sensing system.

Time-dependent compressibility of poly (methyl methacrylate) (PMMA) : an experimental and molecular dynamics investigation

NASA Astrophysics Data System (ADS)

Sane, Sandeep Bhalchandra

This thesis contains three chapters, which describe different aspects of an investigation of the bulk response of Poly(Methyl Methacrylate) (PMMA). The first chapter describes the physical measurements by means of a Belcher/McKinney-type apparatus. Used earlier for the measurement of the bulk response of Poly(Vinyl Acetate), it was now adapted for making measurements at higher temperatures commensurate with the glass transition temperature of PMMA. The dynamic bulk compliance of PMMA was measured at atmospheric pressure over a wide range of temperatures and frequencies, from which the master curves for the bulk compliance were generated by means of the time-temperature superposition principle. It was found that the extent of the transition ranges for the bulk and shear response were comparable. Comparison of the shift factors for bulk and shear responses supports the idea that different molecular mechanisms contribute to shear and bulk deformations. The second chapter delineates molecular dynamics computations for the bulk response for a range of pressures and temperatures. The model(s) consisted of 2256 atoms formed into three polymer chains with fifty monomer units per chain per unit cell. The time scales accessed were limited to tens of pico seconds. It was found that, in addition to the typical energy minimization and temperature annealing cycles for establishing equilibrium models, it is advantageous to subject the model samples to a cycle of relatively large pressures (GPa-range) for improving the equilibrium state. On comparing the computations with the experimentally determined "glassy" behavior, one finds that, although the computations were limited to small samples in a physical sense, the primary limitation rests in the very short times (pico seconds). The molecular dynamics computations do not model the physically observed temperature sensitivity of PMMA, even if one employs a hypothetical time-temperature shift to account for the large difference in time scales between experiment and computation. The values computed by the molecular dynamics method do agree with the values measured at the coldest temperature and at the highest frequency of one kiloHertz. The third chapter draws on measurements of uniaxial, shear and Poisson response conducted previously in our laboratory. With the availability of four time or frequency-dependent material functions for the same material, the process of interconversion between different material functions was investigated. Computed material functions were evaluated against the direct experimental measurements and the limitations imposed on successful interconversion due to the experimental errors in the underlying physical data were explored. Differences were observed that are larger than the experimental errors would suggest.

Characterization of Thin Film Polymers Through Dynamic Mechanical Analysis and Permeation

NASA Technical Reports Server (NTRS)

Herring, Helen

2003-01-01

Thin polymer films are being considered, as candidate materials to augment the permeation resistance of cryogenic hydrogen fuel tanks such as would be required for future reusable launch vehicles. To evaluate performance of candidate films after environmental exposure, an experimental study was performed to measure the thermal/mechanical and permeation performance of six, commercial-grade materials. Dynamic storage modulus, as measured by Dynamic Mechanical Analysis, was found over a range of temperatures. Permeability, as measured by helium gas diffusion, was found at room temperature. Test data was correlated with respect to film type and pre-test exposure to moisture, elevated temperature, and cryogenic temperature. Results indicated that the six films were comparable in performance and their resistance to environmental degradation.

Extended-Range Prediction with Low-Dimensional, Stochastic-Dynamic Models: A Data-driven Approach

DTIC Science & Technology

2012-09-30

characterization of extratropical storms and extremes and link these to LFV modes. Mingfang Ting, Yochanan Kushnir, Andrew W. Robertson...simulating and predicting a wide range of climate phenomena including ENSO, tropical Atlantic sea surface temperatures (SSTs), storm track variability...into empirical prediction models. Use observations to improve low-order dynamical MJO models. Adam Sobel, Daehyun Kim. Extratropical variability

Freezing of Dynamics of a Methyl Group in a Protein Hydrophobic Core at Cryogenic Temperatures by Deuteron NMR Spectroscopy

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

Vugmeyster, Liliya; Ostrovsky, Dmitry; Ford, Joseph J.

2010-03-31

Proteins undergo a number of changes when their temperature is dropped from the physiological range to much lower values. One of the most well-known dynamical changes undergone by proteins in a solid state is a so-called protein glass-transition, which is a dynamic transition occurring at about 200-230K leading to a loss of biological activity.1,2 X-ray diffraction, neutron scattering studies, and dielectric spectroscopy, as well as evidence from NMR relaxation measurements, indicate freezing of slow collective modes of motion below the glass transition temperature.3-8 Various arguments have been presented that connect the transition to solvent participation.1,4,8-10 In addition to the solvent-relatedmore » modes that are frozen below the glass-transition temperature, there are anharmonic motions at temperatures below 200K which are likely to be dominated by methyl group dynamics down to about 100K.2,5,7 Recent neutron-scattering and NMR studies emphasize the role of these modes in low temperature dynamics. 2,5,7,11,12 One of the latest works on the subject by Bajaj et al.11 has reported a structural transition associated with dynamic processes in a solvent-free polypeptide. Thus, protein dynamics at low temperatures are complex and more studies are required to discern their pattern.« less

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Shao, L.; Kucheyev, S. O.

2018-05-01

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ˜-30 ° C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ˜0.1 eV , independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ˜0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

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.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si.

PubMed

Wallace, J B; Aji, L B Bayu; Shao, L; Kucheyev, S O

2018-05-25

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ∼-30 °C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ∼0.1  eV, independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ∼0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Phonon Softening due to Melting of the Ferromagnetic Order in Elemental Iron

NASA Astrophysics Data System (ADS)

Han, Qiang; Birol, Turan; Haule, Kristjan

2018-05-01

We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long-range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the ab initio density functional theory + embedded dynamical mean-field theory functional approach to address the dynamic stability of iron polymorphs and the phonon softening with an increased temperature. We show that the nonharmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long-range ferromagnetic order and is unrelated to the first-order structural transition from the bcc to the fcc phase, as is usually assumed. We predict that the bcc structure is dynamically stable at all temperatures at normal pressure and is thermodynamically unstable only between the bcc-α and the bcc-δ phases of iron.

Voltage Quench Dynamics of a Kondo System.

PubMed

Antipov, Andrey E; Dong, Qiaoyuan; Gull, Emanuel

2016-01-22

We examine the dynamics of a correlated quantum dot in the mixed valence regime. We perform numerically exact calculations of the current after a quantum quench from equilibrium by rapidly applying a bias voltage in a wide range of initial temperatures. The current exhibits short equilibration times and saturates upon the decrease of temperature at all times, indicating Kondo behavior both in the transient regime and in the steady state. The time-dependent current saturation temperature connects the equilibrium Kondo temperature to a substantially increased value at voltages outside of the linear response. These signatures are directly observable by experiments in the time domain.

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations.

PubMed

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y; Schwegler, Eric

2016-10-21

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. Such simulations are often performed at elevated temperatures to artificially "correct" for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. To address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na + , K + , and Cl - ions. We show that simulations at 390-400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. Our results suggest that an elevated temperature around 390-400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.

Molecular dynamics study of thermodynamic scaling of the glass-transition dynamics in ionic liquids over wide temperature and pressure ranges.

PubMed

Habasaki, J; Casalini, R; Ngai, K L

2010-03-25

Experimentally, superpositioning of dynamic properties such as viscosity, relaxation times, or diffusion coefficients under different conditions of temperature T, pressure P, and volume V by the scaling variable TV(gamma) (where gamma is a material constant) has been reported as a general feature of many kinds of glass-forming materials. In the present work, molecular dynamics (MD) simulations have been performed to study the scaling of dynamics near the glass-transition regime of ionic liquids. Scaling in the simulated 1-ethyl-3-methylimidazolium nitrate (EMIM-NO(3)) system has been tested over wide ranges of temperatures and pressures. TV(gamma) scaling of the dynamics is well described by master curves with gamma = 4.0 +/- 0.2 and 3.8 +/- 0.2 for cation and anion, respectively. Structures and Coulombic terms of the corresponding states are found to be quite similar. The temperature and pressure dependence of the pair correlation function show similar trends and therefore can be superpositioned onto the master curve. Although the behaviors with gamma = 4 might be expected from the relation, gamma = n/3, for the dynamics with the soft-core-type potential U = epsilon(sigma/r)(n), with n = 12, pair potentials used in the MD simulation have a more complex form, and not all the repulsive terms can play their roles in the heterogeneous structures determined by ion-ion interactions. Scaling is related to the common part of effective potentials related to the pair correlation functions, including the many-body effect in real space.

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure

NASA Astrophysics Data System (ADS)

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-12-01

This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10-3 s-1 to 1 s-1) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, Tβ (880 890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above Tβ, continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+β) region.

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure

PubMed Central

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-01-01

Abstract This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10−3 s−1 to 1 s−1) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, T β (880~890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above T β, continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+β) region. PMID:29152021

Forging property, processing map, and mesoscale microstructural evolution modeling of a Ti-17 alloy with a lamellar (α+β) starting microstructure.

PubMed

Matsumoto, Hiroaki; Naito, Daiki; Miyoshi, Kento; Yamanaka, Kenta; Chiba, Akihiko; Yamabe-Mitarai, Yoko

2017-01-01

This work identifies microstructural conversion mechanisms during hot deformation (at temperatures ranging from 750 °C to 1050 °C and strain rates ranging from 10 -3  s -1 to 1 s -1 ) of a Ti-5Al-2Sn-2Zr-4Mo-4Cr (Ti-17) alloy with a lamellar starting microstructure and establishes constitutive formulae for predicting the microstructural evolution using finite-element analysis. In the α phase, lamellae kinking is the dominant mode in the higher strain rate region and dynamic globularization frequently occurs at higher temperatures. In the β phase, continuous dynamic recrystallization is the dominant mode below the transition temperature, T β (880~890 °C). Dynamic recovery tends to be more active at conditions of lower strain rates and higher temperatures. At temperatures above T β , continuous dynamic recrystallization of the β phase frequently occurs, especially in the lower strain rate region. A set of constitutive equations modeling the microstructural evolution and processing map characteristic are established by optimizing the experimental data and were later implemented in the DEFORM-3D software package. There is a satisfactory agreement between the experimental and simulated results, indicating that the established series of constitutive models can be used to reliably predict the properties of a Ti-17 alloy after forging in the (α+ β ) region.

TRPM8-Dependent Dynamic Response in a Mathematical Model of Cold Thermoreceptor

PubMed Central

Olivares, Erick; Salgado, Simón; Maidana, Jean Paul; Herrera, Gaspar; Campos, Matías; Madrid, Rodolfo; Orio, Patricio

2015-01-01

Cold-sensitive nerve terminals (CSNTs) encode steady temperatures with regular, rhythmic temperature-dependent firing patterns that range from irregular tonic firing to regular bursting (static response). During abrupt temperature changes, CSNTs show a dynamic response, transiently increasing their firing frequency as temperature decreases and silencing when the temperature increases (dynamic response). To date, mathematical models that simulate the static response are based on two depolarizing/repolarizing pairs of membrane ionic conductance (slow and fast kinetics). However, these models fail to reproduce the dynamic response of CSNTs to rapid changes in temperature and notoriously they lack a specific cold-activated conductance such as the TRPM8 channel. We developed a model that includes TRPM8 as a temperature-dependent conductance with a calcium-dependent desensitization. We show by computer simulations that it appropriately reproduces the dynamic response of CSNTs from mouse cornea, while preserving their static response behavior. In this model, the TRPM8 conductance is essential to display a dynamic response. In agreement with experimental results, TRPM8 is also needed for the ongoing activity in the absence of stimulus (i.e. neutral skin temperature). Free parameters of the model were adjusted by an evolutionary optimization algorithm, allowing us to find different solutions. We present a family of possible parameters that reproduce the behavior of CSNTs under different temperature protocols. The detection of temperature gradients is associated to a homeostatic mechanism supported by the calcium-dependent desensitization. PMID:26426259

Modeling fish community dynamics in Florida Everglades: Role of temperature variation

USGS Publications Warehouse

Al-Rabai'ah, H. A.; Koh, H. L.; DeAngelis, Donald L.; Lee, Hooi-Ling

2002-01-01

The model shows that the temperature dependent starvation mortality is an important factor that influences fish population densities. It also shows high fish population densities at some temperature ranges when this consumption need is minimum. Several sensitivity analyses involving variations in temperature terms, food resources and water levels are conducted to ascertain the relative importance of temperature dependence terms.

Boiling regimes of impacting drops on a heated substrate under reduced pressure

NASA Astrophysics Data System (ADS)

van Limbeek, Michiel A. J.; Hoefnagels, Paul B. J.; Shirota, Minori; Sun, Chao; Lohse, Detlef

2018-05-01

We experimentally investigate the boiling behavior of impacting ethanol drops on a heated smooth sapphire substrate at pressures ranging from P =0.13 bar to atmospheric pressure. We employ frustrated total internal reflection imaging to study the wetting dynamics of the contact between the drop and the substrate. The spreading drop can be in full contact (contact boiling), it can partially touch (transition boiling), or the drop can be fully levitated (Leidenfrost boiling). We show that the temperature of the boundary between contact and transition boiling shows at most a weak dependence on the impact velocity, but a significant decrease with decreasing ambient gas pressure. A striking correspondence is found between the temperature of this boundary and the static Leidenfrost temperature for all pressures. We therefore conclude that both phenomena share the same mechanism and are dominated by the dynamics taking place at the contact line. On the other hand, the boundary between transition boiling and Leidenfrost boiling, i.e., the dynamic Leidenfrost temperature, increases for increasing impact velocity for all ambient gas pressures. Moreover, the dynamic Leidenfrost temperature coincides for pressures between P =0.13 and 0.54 bar, whereas for atmospheric pressure the dynamic Leidenfrost temperature is slightly elevated. This indicates that the dynamic Leidenfrost temperature is at most weakly dependent on the enhanced evaporation by the lower saturation temperature of the liquid.

Glasslike dynamical behavior of the plastocyanin hydration water

NASA Astrophysics Data System (ADS)

Bizzarri, Anna Rita; Paciaroni, Alessandro; Cannistraro, Salvatore

2000-09-01

The dynamical behavior of water around plastocyanin has been investigated in a wide temperature range by molecular dynamics simulation. The mean square displacements of water oxygen atoms show, at long times, a tα trend for all temperatures. Below 150 K, α is constant and equal to 1; at higher temperatures it drops to a value significantly smaller than 1, and thereafter decreases with increasing temperature. The occurrence of such an anomalous diffusion matches the onset of the dynamical transition observed in the protein. The intermediate scattering function of water is characterized, at high temperature, by a stretched exponential decay evolving, at low temperature, toward a two step relaxation behavior, which becomes more evident on increasing the exchanged wave vector q. Both the mean square displacements and the intermediate scattering functions show, beyond the ballistic regime, a plateau, which progressively extends for longer times as long as the temperature is lowered, such behavior reflecting trapping of water molecules within a cage formed by the nearest neighbors. At low temperature, a low frequency broad inelastic peak is observed in the dynamical structure factor of hydration water; such an excess of vibrational modes being reminiscent of the boson peak, characteristic of disordered, amorphous systems. All these features, which are typical of complex systems, can be traced back to the glassy character of the hydration water and suggest a dynamical coupling occurring at the macromolecule-solvent interface.

First Principles Simulations of P-V-T Unreacted Equation of State of LLM-105

NASA Astrophysics Data System (ADS)

Manaa, Riad; Kuo, I.-Feng; Fried, Laurence

2015-03-01

Equations of states (EOS) of unreacted energetic materials extending to high-pressure and temperatures regimes are of particular interest since they provide fundamental information about the associated thermodynamic properties of these materials at extreme conditions. Very often, experimental and computational studies focus only on determining a pressure-volume relationship at ambient to moderate temperatures. Adding elevated temperature data to construct a P-V-T EOS is highly desirable to extend the range of materials properties. Atomic scale molecular dynamics simulations are particularly suited for such a construct since EOSs are the manifestation of the underlying atomic interactions. In this work, we report dispersion-corrected density functional theoretical calculations of unreacted equation of state (EOS) of the energetic material 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105). We performed large-scale constant-volume and temperature molecular dynamics simulations for pressures ranging from ambient to 35 GPa, and temperatures ranging from 300 K to 1000 K. These calculations allowed us to construct an unreacted P-V-T EOS and obtain bulk modulus for each P-V isotherm. We also report the thermal expansion coefficient of LLM-105 in the temperature range of this study. This work performed under the auspices of the U.S. Department of Energy Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Communication: Polymer entanglement dynamics: Role of attractive interactions

DOE PAGES

Grest, Gary S.

2016-10-10

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect onmore » the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.« less

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

NASA Astrophysics Data System (ADS)

Pasturel, Alain; Jakse, Noel

2017-08-01

With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.

Twinning to slip transition in ultrathin BCC Fe nanowires

NASA Astrophysics Data System (ADS)

Sainath, G.; Choudhary, B. K.

2018-04-01

We report twinning to slip transition with decreasing size and increasing temperature in ultrathin <100> BCC Fe nanowires. Molecular dynamics simulations have been performed on different nanowire size in the range 0.404-3.634 nm at temperatures ranging from 10 to 900 K. The results indicate that slip mode dominates at low sizes and high temperatures, while deformation twinning is promoted at high sizes and low temperatures. The temperature, at which the nanowires show twinning to slip transition, increases with increasing size. The different modes of deformation are also reflected appropriately in the respective stress-strain behaviour of the nanowires.

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

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

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.; ...

2016-08-03

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Molecular dynamics simulation of premelting and melting phase transitions in stoichiometric uranium dioxide

NASA Astrophysics Data System (ADS)

Yakub, Eugene; Ronchi, Claudio; Staicu, Dragos

2007-09-01

Results of molecular dynamics (MD) simulation of UO2 in a wide temperature range are presented and discussed. A new approach to the calibration of a partly ionic Busing-Ida-type model is proposed. A potential parameter set is obtained reproducing the experimental density of solid UO2 in a wide range of temperatures. A conventional simulation of the high-temperature stoichiometric UO2 on large MD cells, based on a novel fast method of computation of Coulomb forces, reveals characteristic features of a premelting λ transition at a temperature near to that experimentally observed (Tλ=2670K ). A strong deviation from the Arrhenius behavior of the oxygen self-diffusion coefficient was found in the vicinity of the transition point. Predictions for liquid UO2, based on the same potential parameter set, are in good agreement with existing experimental data and theoretical calculations.

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

NASA Astrophysics Data System (ADS)

Yuryev, A. A.; Gelchinski, B. R.; Vatolin, N. A.

2018-03-01

The specific features pertinent to the temperature dependence of the electronic and atomic properties of liquid bismuth that have been observed in experiments are investigated according to the ab initio molecular dynamics method using the SIESTA open software package. The density of electronic states, the radial distribution function of atoms, and the self-diffusion coefficient are calculated for the temperature range from the melting point equal to 545 K to 1500 K. The calculated data are in good agreement with the experimental data. It is found that the position of the first peak in the radial distribution function of atoms and the self-diffusion coefficient are characterized by a nonmonotonic dependence under the conditions of superheating by approximately 150 K above the melting temperature. In the authors' opinion, this dependence feature is attributed to a change in the liquid short-range order structure.

Tensile stress-strain and work hardening behaviour of P9 steel for wrapper application in sodium cooled fast reactors

NASA Astrophysics Data System (ADS)

Christopher, J.; Choudhary, B. K.; Isaac Samuel, E.; Mathew, M. D.; Jayakumar, T.

2012-01-01

Tensile flow behaviour of P9 steel with different silicon content has been examined in the framework of Hollomon, Ludwik, Swift, Ludwigson and Voce relationships for a wide temperature range (300-873 K) at a strain rate of 1.3 × 10 -3 s -1. Ludwigson equation described true stress ( σ)-true plastic strain ( ɛ) data most accurately in the range 300-723 K. At high temperatures (773-873 K), Ludwigson equation reduces to Hollomon equation. The variations of instantaneous work hardening rate ( θ = dσ/ dɛ) and θσ with stress indicated two-stage work hardening behaviour. True stress-true plastic strain, flow parameters, θ vs. σ and θσ vs. σ with respect to temperature exhibited three distinct temperature regimes and displayed anomalous behaviour due to dynamic strain ageing at intermediate temperatures. Rapid decrease in flow stress and flow parameters, and rapid shift in θ- σ and θσ- σ towards lower stresses with increase in temperature indicated dominance of dynamic recovery at high temperatures.

Selected physical properties of various diesel blends

NASA Astrophysics Data System (ADS)

Hlaváčová, Zuzana; Božiková, Monika; Hlaváč, Peter; Regrut, Tomáš; Ardonová, Veronika

2018-01-01

The quality determination of biofuels requires identifying the chemical and physical parameters. The key physical parameters are rheological, thermal and electrical properties. In our study, we investigated samples of diesel blends with rape-seed methyl esters content in the range from 3 to 100%. In these, we measured basic thermophysical properties, including thermal conductivity and thermal diffusivity, using two different transient methods - the hot-wire method and the dynamic plane source. Every thermophysical parameter was measured 100 times using both methods for all samples. Dynamic viscosity was measured during the heating process under the temperature range 20-80°C. A digital rotational viscometer (Brookfield DV 2T) was used for dynamic viscosity detection. Electrical conductivity was measured using digital conductivity meter (Model 1152) in a temperature range from -5 to 30°C. The highest values of thermal parameters were reached in the diesel sample with the highest biofuel content. The dynamic viscosity of samples increased with higher concentration of bio-component rapeseed methyl esters. The electrical conductivity of blends also increased with rapeseed methyl esters content.

Quasi-elastic neutron scattering studies of the slow dynamics of supercooled and glassy aspirin

NASA Astrophysics Data System (ADS)

Zhang, Yang; Tyagi, Madhusudan; Mamontov, Eugene; Chen, Sow-Hsin

2012-02-01

Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent β(Q) is independent of the wavevector transfer Q in the measured Q range and (ii) the structural relaxation time τ(Q) follows a power-law dependence on Q. Consequently, the Q-independent structural relaxation time τ0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of τ0 can be fitted with the mode-coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by Tokuyama in the measured temperature range. The calculated dynamic response function χT(Q, t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement langx2rang and the non-Gaussian parameter α2 extracted from the elastic scattering.

Does thermal ecology influence dynamics of side-blotched lizards and their micro-parasites?

PubMed

Paranjpe, Dhanashree A; Medina, Dianna; Nielsen, Erica; Cooper, Robert D; Paranjpe, Sharayu A; Sinervo, Barry

2014-07-01

Hosts and parasites form interacting populations that influence each other in multiple ways. Their dynamics can also be influenced by environmental and ecological factors. We studied host-parasite dynamics in a previously unexplored study system: side-blotched lizards and their micro-parasites. Compared with uninfected lizards, the infected lizards elected to bask at lower temperatures that were outside their range of preferred temperatures. Infected lizards also were not as precise as uninfected lizards in maintaining their body temperatures within a narrow range. At the ecological scale, areas with higher infection rates coincided with more thermally heterogeneous microhabitats as well as with the areas where lizards tended to live longer. Thermal heterogeneity of lizards' microhabitats may provide important clues to the spatial and temporal distribution of infections. © The Author 2014. Published by Oxford University Press on behalf of the Society for Integrative and Comparative Biology. All rights reserved. For permissions please email: journals.permissions@oup.com.

Online monitoring of dynamic tip clearance of turbine blades in high temperature environments

NASA Astrophysics Data System (ADS)

Han, Yu; Zhong, Chong; Zhu, Xiaoliang; Zhe, Jiang

2018-04-01

Minimized tip clearance reduces the gas leakage over turbine blade tips and improves the thrust and efficiency of turbomachinery. An accurate tip clearance sensor, measuring the dynamic clearances between blade tips and the turbine case, is a critical component for tip clearance control. This paper presents a robust inductive tip clearance sensor capable of monitoring dynamic tip clearances of turbine machines in high-temperature environments and at high rotational speeds. The sensor can also self-sense the temperature at a blade tip in situ such that temperature effect on tip clearance measurement can be estimated and compensated. To evaluate the sensor’s performance, the sensor was tested for measuring the tip clearances of turbine blades under various working temperatures ranging from 700 K to 1300 K and at turbine rotational speeds ranging from 3000 to 10 000 rpm. The blade tip clearance was varied from 50 to 2000 µm. The experiment results proved that the sensor can accurately measure the blade tip clearances with a temporal resolution of 10 µm. The capability of accurately measuring the tip clearances at high temperatures (~1300 K) and high turbine rotation speeds (~30 000 rpm), along with its compact size, makes it promising for online monitoring and active control of blade tip clearances of high-temperature turbomachinery.

Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.

PubMed

Dalby, Andrew; Shamsir, Mohd Shahir

2015-01-01

Molecular dynamics simulations have been used extensively to model the folding and unfolding of proteins. The rates of folding and unfolding should follow the Arrhenius equation over a limited range of temperatures. This study shows that molecular dynamic simulations of the unfolding of crambin between 500K and 560K do follow the Arrhenius equation. They also show that while there is a large amount of variation between the simulations the average values for the rate show a very high degree of correlation.

Molecular Dynamics Simulations of the Temperature Induced Unfolding of Crambin Follow the Arrhenius Equation.

PubMed Central

Dalby, Andrew; Shamsir, Mohd Shahir

2015-01-01

Molecular dynamics simulations have been used extensively to model the folding and unfolding of proteins. The rates of folding and unfolding should follow the Arrhenius equation over a limited range of temperatures. This study shows that molecular dynamic simulations of the unfolding of crambin between 500K and 560K do follow the Arrhenius equation. They also show that while there is a large amount of variation between the simulations the average values for the rate show a very high degree of correlation. PMID:26539292

Temperature dependent micro-rheology of a glass-forming polymer melt studied by molecular dynamics simulation.

PubMed

Kuhnhold, A; Paul, W

2014-09-28

We present a Molecular Dynamics simulation study of a micro-rheological probing of the glass transition in a polymer melt. Our model system consists of short bead-spring chains and the temperature ranges from well above the glass transition temperature to about 10% above it. The nano-particle clearly couples to the slowing down of the polymer segments and the calculated storage and loss moduli reveal the approach to the glass transition. At temperatures close to the mode coupling Tc of the polymer melt, the micro-rheological moduli measure the local viscoelastic response of the cage of monomers surrounding the nano-particle and no longer reveal the true melt moduli. The incoherent scattering function of the nano-particle exhibits a stretched exponential decay, typical for the α-process in glass forming systems. We find no indication of a strong superdiffusive regime as has been deduced from a recent experiment in the same temperature range but for smaller momentum transfers.

High temperature dynamic engine seal technology development

NASA Technical Reports Server (NTRS)

Steinetz, Bruce M.; Dellacorte, Christopher; Machinchick, Michael; Mutharasan, Rajakkannu; Du, Guang-Wu; Ko, Frank; Sirocky, Paul J.; Miller, Jeffrey H.

1992-01-01

Combined cycle ramjet/scramjet engines being designed for advanced hypersonic vehicles, including the National Aerospace Plane (NASP), require innovative high temperature dynamic seals to seal the sliding interfaces of the articulated engine panels. New seals are required that will operate hot (1200 to 2000 F), seal pressures ranging from 0 to 100 psi, remain flexible to accommodate significant sidewall distortions, and resist abrasion over the engine's operational life. This report reviews the recent high temperature durability screening assessments of a new braided rope seal concept, braided of emerging high temperature materials, that shows promise of meeting many of the seal demands of hypersonic engines. The paper presents durability data for: (1) the fundamental seal building blocks, a range of candidate ceramic fiber tows; and for (2) braided rope seal subelements scrubbed under engine simulated sliding, temperature, and preload conditions. Seal material/architecture attributes and limitations are identified through the investigations performed. The paper summarizes the current seal technology development status and presents areas in which future work will be performed.

Constitutive modeling of the mechanical behavior of high strength ferritic steels for static and dynamic applications

NASA Astrophysics Data System (ADS)

Abed, Farid H.

2010-11-01

A constitutive relation is presented in this paper to describe the plastic behavior of ferritic steel over a broad range of temperatures and strain rates. The thermo-mechanical behavior of high strength low alloy (HSLA-65) and DH-63 naval structural steels is considered in this study at strains over 40%. The temperatures and strain rates are considered in the range where dynamic strain aging is not effective. The concept of thermal activation analysis as well as the dislocation interaction mechanism is used in developing the flow model for both the isothermal and adiabatic viscoplastic deformation. The flow stresses of the two steels are very sensitive to temperature and strain rate, the yield stresses increase with decreasing temperatures and increasing strain rates. That is, the thermal flow stress is mainly captured by the yield stresses while the hardening stresses are totally pertained to the athermal component of the flow stress. The proposed constitutive model predicts results that compare very well with the measured ones at initial temperature range of 77 K to 1000 K and strain rates between 0.001 s-1 and 8500 s-1 for both steels.

NASA Space Cryocooler Programs: A 2003 Overview

NASA Technical Reports Server (NTRS)

Ross, R. G., Jr.; Boyle, R. F.; Kittel, P.

2004-01-01

Mechanical cryocoolers represent a significant enabling technology for NASA's Earth and Space Science missions. An overview is presented of ongoing cryocooler activities within NASA in support of current flight projects, near-term flight instruments, and long-term technology development. NASA programs in Earth and space science observe a wide range of phenomena, from crop dynamics to stellar birth. Many of the instruments require cryogenic refrigeration to improve dynamic range, extend wavelength coverage, and enable the use of advanced detectors. Although, the largest utilization of coolers over the last decade has been for instruments operating at medium to high cryogenic temperatures (55 to 150 K), reflecting the relative maturity of the technology at these temperatures, important new developments are now focusing at the lower temperature range from 4 to 20 K in support of studies of the origin of the universe and the search for planets around distant stars. NASA's development of a 20K cryocooler for the European Planck spacecraft and its new Advanced Cryocooler Technology Development Program (ACTDP) for 6-18 K coolers are examples of the thrust to provide low temperature cooling for this class of missions.

Reorientational Dynamics of Enzymes Adsorbed on Quartz: A Temperature-Dependent Time-Resolved TIRF Anisotropy Study

PubMed Central

Czeslik, C.; Royer, C.; Hazlett, T.; Mantulin, W.

2003-01-01

The preservation of enzyme activity and protein binding capacity upon protein adsorption at solid interfaces is important for biotechnological and medical applications. Because these properties are partly related to the protein flexibility and mobility, we have studied the internal dynamics and the whole-body reorientational rates of two enzymes, staphylococcal nuclease (SNase) and hen egg white lysozyme, over the temperature range of 20–80°C when the proteins are adsorbed at the silica/water interface and, for comparison, when they are dissolved in buffer. The data were obtained using a combination of two experimental techniques, total internal reflection fluorescence spectroscopy and time-resolved fluorescence anisotropy measurements in the frequency domain, with the protein Trp residues as intrinsic fluorescence probes. It has been found that the internal dynamics and the whole-body rotation of SNase and lysozyme are markedly reduced upon adsorption over large temperature ranges. At elevated temperatures, both protein molecules appear completely immobilized and the fractional amplitudes for the whole-body rotation, which are related to the order parameter for the local rotational freedom of the Trp residues, remain constant and do not approach zero. This behavior indicates that the angular range of the Trp reorientation within the adsorbed proteins is largely restricted even at high temperatures, in contrast to that of the dissolved proteins. The results of this study thus provide a deeper understanding of protein activity at solid surfaces. PMID:12668461

Molecular dynamics study on the structural and dynamic properties of xanthan gum in a dilute solution under the effect of temperature

NASA Astrophysics Data System (ADS)

Ong, Ernest E. S.; O'Byrne, Sean; Liow, Jong-Leng

2018-04-01

Xanthan gum (XG) is considered one of the most industrially important polysaccharides, with applications ranging from food products such as ice creams and salad dressings to pharmaceuticals and oil well drilling fluids. The wide application of XG is due to its favourable rheological properties and its capability to resist degradation under a high shear or high temperature environment. It is generally accepted that both inter- and intramolecular interactions, including hydrogen bonding (HB), are responsible for its unique properties. To date, there is still a lack of comprehensive examination on the HB mechanism in polysaccharides. Therefore, the study proposed here was conducted using molecular dynamics (MD) simulations that are able to provide insights with an unparalleled temporal and spatial resolution. Since XG is used over a broad range of temperatures, the implications of thermal effect on the structure and molecular interactions of XG in an aqueous solution are discussed in this paper. MD simulations were run at an isobaric-isothermal condition with 1 atm target pressure and five temperatures ranging between 283K and 353K. From the simulation results, an increasingly extended conformation of XG is observed as the temperature rises, and this finding matches qualitatively with the results published in the literature. The radius of gyration, radial pair distribution functions and intramolecular HB of XG were also discussed. The outcomes of the present study may serve as a stepping stone for the future studies on polysaccharides using MD simulations.

Quasielastic neutron scattering study of water confined in carbon nanopores

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

Mavila Chathoth, Suresh; Mamontov, Eugene; Kolesnikov, Alexander I

2011-01-01

Microscopic dynamics of water confined in nanometer and sub-nanometer pores of carbide-derived carbon (CDC) were investigated using quasielastic neutron scattering (QENS). The temperature dependence of the average relaxation time, {tau}, exhibits super-Arrhenius behavior that could be described by Vogel-Fulcher-Tammann (VFT) law in the range from 250 K to 190 K; below this temperature, {tau} follows Arrhenius temperature dependence. The temperature of the dynamic crossover between the two regimes in water confined in the CDC pores is similar to that observed for water in hydrophobic confinement of the larger size, such as 14 {angstrom} ordered mesoporous carbon (CMK) and 16 {angstrom}more » double-wall carbon nanotubes. Thus, the dynamical behavior of water remains qualitatively unchanged even in the very small hydrophobic pores.« less

Factors affecting the viscosity of sodium hypochlorite and their effect on irrigant flow.

PubMed

Bukiet, F; Soler, T; Guivarch, M; Camps, J; Tassery, H; Cuisinier, F; Candoni, N

2013-10-01

To assess the influence of concentration, temperature and surfactant addition to a sodium hypochlorite solution on its dynamic viscosity and to calculate the corresponding Reynolds number to determine the corresponding flow regimen. The dynamic viscosity of the irrigant was assessed using a rotational viscometer. Sodium hypochlorite with concentrations ranging from 0.6% to 9.6% was tested at 37 and 22 °C. A wide range of concentrations of three different surfactants was mixed in 2.4% sodium hypochlorite for viscosity measurements. The Reynolds number was calculated under each condition. Data were analysed using two-way anova. There was a significant influence of sodium hypochlorite concentration (P < 0.001) and temperature (P < 0.001) on dynamic viscosity: the latter significantly increased with sodium hypochlorite concentration and decreased with temperature. A significant influence of surfactant concentration on dynamic viscosity (P < 0.001) occurred, especially for high surfactant concentrations: 6.25% for benzalkonium chloride, 15% for Tween 80 and 6.25% for Triton X-100. Reynolds number values calculated for a given flow rate (0.14 mL s(-1)), and root canal diameter (sizes 45 and 70) clearly qualified the irrigant flow regimen as laminar. Dynamic viscosity increased with sodium hypochlorite and surfactant concentration but decreased with temperature. Under clinical conditions, all viscosities measured led to laminar flow. The transition between laminar and turbulent flow may be reached by modifying different parameters at the same time: increasing flow rate and temperature whilst decreasing irrigant viscosity by adding surfactants with a high value of critical micellar concentration. © 2013 International Endodontic Journal. Published by John Wiley & Sons Ltd.

WHATCH’EM: A Weather-Driven Energy Balance Model for Determining Water Height and Temperature in Container Habitats for Aedes aegypti

PubMed Central

Steinhoff, Daniel F.; Monaghan, Andrew J.; Eisen, Lars; Barlage, Michael J.; Hopson, Thomas M.; Tarakidzwa, Isaac; Ortiz-Rosario, Karielys; Lozano-Fuentes, Saul; Hayden, Mary H.; Bieringer, Paul E.; Welsh Rodríguez, Carlos M.

2017-01-01

The mosquito virus vector Aedes (Ae.) aegypti exploits a wide range of containers as sites for egg laying and development of the immature life stages, yet the approaches for modeling meteorologically sensitive container water dynamics have been limited. This study introduces the Water Height and Temperature in Container Habitats Energy Model (WHATCH’EM), a state-of-the-science, physically based energy balance model of water height and temperature in containers that may serve as development sites for mosquitoes. The authors employ WHATCH’EM to model container water dynamics in three cities along a climatic gradient in México ranging from sea level, where Ae. aegypti is highly abundant, to ~2100 m, where Ae. aegypti is rarely found. When compared with measurements from a 1-month field experiment in two of these cities during summer 2013, WHATCH’EM realistically simulates the daily mean and range of water temperature for a variety of containers. To examine container dynamics for an entire season, WHATCH’EM is also driven with field-derived meteorological data from May to September 2011 and evaluated for three commonly encountered container types. WHATCH’EM simulates the highly nonlinear manner in which air temperature, humidity, rainfall, clouds, and container characteristics (shape, size, and color) determine water temperature and height. Sunlight exposure, modulated by clouds and shading from nearby objects, plays a first-order role. In general, simulated water temperatures are higher for containers that are larger, darker, and receive more sunlight. WHATCH’EM simulations will be helpful in understanding the limiting meteorological and container-related factors for proliferation of Ae. aegypti and may be useful for informing weather-driven early warning systems for viruses transmitted by Ae. aegypti. PMID:29123363

ATMOSPHERIC DYNAMICS OF TERRESTRIAL EXOPLANETS OVER A WIDE RANGE OF ORBITAL AND ATMOSPHERIC PARAMETERS

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

Kaspi, Yohai; Showman, Adam P., E-mail: yohai.kaspi@weizmann.ac.il

The recent discoveries of terrestrial exoplanets and super-Earths extending over a broad range of orbital and physical parameters suggest that these planets will span a wide range of climatic regimes. Characterization of the atmospheres of warm super-Earths has already begun and will be extended to smaller and more distant planets over the coming decade. The habitability of these worlds may be strongly affected by their three-dimensional atmospheric circulation regimes, since the global climate feedbacks that control the inner and outer edges of the habitable zone—including transitions to Snowball-like states and runaway-greenhouse feedbacks—depend on the equator-to-pole temperature differences, patterns of relativemore » humidity, and other aspects of the dynamics. Here, using an idealized moist atmospheric general circulation model including a hydrological cycle, we study the dynamical principles governing the atmospheric dynamics on such planets. We show how the planetary rotation rate, stellar flux, atmospheric mass, surface gravity, optical thickness, and planetary radius affect the atmospheric circulation and temperature distribution on such planets. Our simulations demonstrate that equator-to-pole temperature differences, meridional heat transport rates, structure and strength of the winds, and the hydrological cycle vary strongly with these parameters, implying that the sensitivity of the planet to global climate feedbacks will depend significantly on the atmospheric circulation. We elucidate the possible climatic regimes and diagnose the mechanisms controlling the formation of atmospheric jet streams, Hadley and Ferrel cells, and latitudinal temperature differences. Finally, we discuss the implications for understanding how the atmospheric circulation influences the global climate.« less

Seed dormancy responses to temperature relate to Nothofagus species distribution and determine temporal patterns of germination across altitudes in Patagonia.

PubMed

Arana, María V; Gonzalez-Polo, Marina; Martinez-Meier, Alejandro; Gallo, Leonardo A; Benech-Arnold, Roberto L; Sánchez, Rodolfo A; Batlla, Diego

2016-01-01

Seeds integrate environmental cues that modulate their dormancy and germination. Although many mechanisms have been identified in laboratory experiments, their contribution to germination dynamics in existing communities and their involvement in defining species habitats remain elusive. By coupling mathematical models with ecological data we investigated the contribution of seed temperature responses to the dynamics of germination of three Nothofagus species that are sharply distributed across different altitudes in the Patagonian Andes. Seed responsiveness to temperature of the three Nothofagus species was linked to the thermal characteristics of their preferred ecological niche. In their natural distribution range, there was overlap in the timing of germination of the species, which was restricted to mid-spring. By contrast, outside their species distribution range, germination was temporally uncoupled with altitude. This phenomenon was described mathematically by the interplay between interspecific differences in seed population thermal parameters and the range in soil thermic environments across different altitudes. The observed interspecific variations in seed responsiveness to temperature and its environmental regulation, constitute a major determinant of the dynamics of Nothofagus germination across elevations. This phenomenon likely contributes to the maintenance of patterns of species abundance across altitude by placing germinated seeds in a favorable environment for plant growth. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.

High-temperature deformation processing of Ti-24Al-20Nb

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

Sagar, P.K.; Banerjee, D.; Muraleedharan, K.

1996-09-01

Power dissipation maps have been generated in the temperature range of 900 C to 1,150 C and strain rate range of 10{sup {minus}3} to 10 s{sup {minus}1} for a cast aluminide alloy Ti-24Al-20Nb using dynamic material model. The results define two distinct regimes of temperature and strain rate in which efficiency of power dissipation is maximum. The first region, centered around 975 C/0.1 s{sup {minus}1}, is shown to correspond to dynamic recrystallization of the {alpha}{sub 2} phase and the second, centered around 1,150 C/0.001 s{sup {minus}1}, corresponds to dynamic recovery and superplastic deformation of the {beta} phase. Thermal activation analysismore » using the power law creep equation yielded apparent activation energies of 854 and 627 kJ/mol for the first and second regimes, respectively. Reanalyzing the data by alternate methods yielded activation energies in the range of 170 to 220 kJ/mol and 220 to 270 kJ/mol for the first and second regimes, respectively. Cross slip was shown to constitute the activation barrier in both cases. Two distinct regimes of processing instability--one at high strain rates and the other at the low strain rates in the lower temperature regions--have been identified, within which shear bands are formed.« less

Slowdown of Interhelical Motions Induces a Glass Transition in RNA

PubMed Central

Frank, Aaron T.; Zhang, Qi; Al-Hashimi, Hashim M.; Andricioaei, Ioan

2015-01-01

RNA function depends crucially on the details of its dynamics. The simplest RNA dynamical unit is a two-way interhelical junction. Here, for such a unit—the transactivation response RNA element—we present evidence from molecular dynamics simulations, supported by nuclear magnetic resonance relaxation experiments, for a dynamical transition near 230 K. This glass transition arises from the freezing out of collective interhelical motional modes. The motions, resolved with site-specificity, are dynamically heterogeneous and exhibit non-Arrhenius relaxation. The microscopic origin of the glass transition is a low-dimensional, slow manifold consisting largely of the Euler angles describing interhelical reorientation. Principal component analysis over a range of temperatures covering the glass transition shows that the abrupt slowdown of motion finds its explanation in a localization transition that traps probability density into several disconnected conformational pools over the low-dimensional energy landscape. Upon temperature increase, the probability density pools then flood a larger basin, akin to a lakes-to-sea transition. Simulations on transactivation response RNA are also used to backcalculate inelastic neutron scattering data that match previous inelastic neutron scattering measurements on larger and more complex RNA structures and which, upon normalization, give temperature-dependent fluctuation profiles that overlap onto a glass transition curve that is quasi-universal over a range of systems and techniques. PMID:26083927

Reliability and mass analysis of dynamic power conversion systems with parallel of standby redundancy

NASA Technical Reports Server (NTRS)

Juhasz, A. J.; Bloomfield, H. S.

1985-01-01

A combinatorial reliability approach is used to identify potential dynamic power conversion systems for space mission applications. A reliability and mass analysis is also performed, specifically for a 100 kWe nuclear Brayton power conversion system with parallel redundancy. Although this study is done for a reactor outlet temperature of 1100K, preliminary system mass estimates are also included for reactor outlet temperatures ranging up to 1500 K.

Polaronic effects at finite temperatures in the B850 ring of the LH2 complex.

PubMed

Chorošajev, Vladimir; Rancova, Olga; Abramavicius, Darius

2016-03-21

Energy transfer and relaxation dynamics in the B850 ring of LH2 molecular aggregates are described, taking into account the polaronic effects, by a stochastic time-dependent variational approach. We explicitly include the finite temperature effects in the model by sampling the initial conditions of the vibrational states randomly. This is in contrast to previous applications of the variational approach, which consider only the zero-temperature case. The method allows us to obtain both the microscopic dynamics at the single-wavefunction level and the thermally averaged picture of excitation relaxation over a wide range of temperatures. Spectroscopic observables such as temperature dependent absorption and time-resolved fluorescence spectra are calculated. Microscopic wavefunction evolution is quantified by introducing the exciton participation (localization) length and the exciton coherence length. Their asymptotic temperature dependence demonstrates that the environmental polaronic effects range from exciton self-trapping and excitonic polaron formation at low temperatures to thermally induced state delocalization and decoherence at high temperatures. While the transition towards the polaronic state can be observed on the wavefunction level, it does not produce a discernible effect on the calculated spectroscopic observables.

The impact of temperature on the bionomics of Aedes (Stegomyia) aegypti, with special reference to the cool geographic range margins.

PubMed

Eisen, Lars; Monaghan, Andrew J; Lozano-Fuentes, Saul; Steinhoff, Daniel F; Hayden, Mary H; Bieringer, Paul E

2014-05-01

The mosquito Aedes (Stegomyia) aegypti (L.), which occurs widely in the subtropics and tropics, is the primary urban vector of dengue and yellow fever viruses, and an important vector of chikungunya virus. There is substantial interest in how climate change may impact the bionomics and pathogen transmission potential of this mosquito. This Forum article focuses specifically on the effects of temperature on the bionomics of Ae. aegypti, with special emphasis on the cool geographic range margins where future rising temperatures could facilitate population growth. Key aims are to: 1) broadly define intra-annual (seasonal) patterns of occurrence and abundance of Ae. aegypti, and their relation to climate conditions; 2) synthesize the existing quantitative knowledge of how temperature impacts the bionomics of different life stages of Ae. aegypti; 3) better define the temperature ranges for which existing population dynamics models for Ae. aegypti are likely to produce robust predictions; 4) explore potential impacts of climate warming on human risk for exposure to Ae. aegypti at its cool range margins; and 5) identify knowledge or data gaps that hinder our ability to predict risk of human exposure to Ae. aegypti at the cool margins of its geographic range now and in the future. We first outline basic scenarios for intra-annual occurrence and abundance patterns for Ae. aegypti, and then show that these scenarios segregate with regard to climate conditions in selected cities where they occur. We then review how near-constant and intentionally fluctuating temperatures impact development times and survival of eggs and immatures. A subset of data, generated in controlled experimental studies, from the published literature is used to plot development rates and survival of eggs, larvae, and pupae in relation to water temperature. The general shape of the relationship between water temperature and development rate is similar for eggs, larvae, and pupae. Once the lower developmental zero temperature (10-14 degrees C) is exceeded, there is a near-linear relationship up to 30 degrees C. Above this temperature, the development rate is relatively stable or even decreases slightly before falling dramatically near the upper developmental zero temperature, which occurs at -38-42 degrees C. Based on life stage-specific linear relationships between water temperature and development rate in the 15-28 degrees C range, the lower developmental zero temperature is estimated to be 14.0 degrees C for eggs, 11.8 degrees C for larvae, and 10.3 degrees C for pupae. We further conclude that available population dynamics models for Ae. aegypti, such as CIMSiM and Skeeter Buster, likely produce robust predictions based on water temperatures in the 16-35 degrees C range, which includes the geographic areas where Ae. aegypti and its associated pathogens present the greatest threat to human health, but that they may be less reliable in cool range margins where water temperatures regularly fall below 15 degrees C. Finally, we identify knowledge or data gaps that hinder our ability to predict risk of human exposure to Ae. aegypti at the cool margins of its range, now and in the future, based on impacts on mosquito population dynamics of temperature and other important factors, such as water nutrient content, larval density, presence of biological competitors, and human behavior.

Effect of gold nanoparticles on structure and dynamics of binary Lennard-Jones liquid: direct space analysis.

PubMed

Separdar, L; Davatolhagh, S

2013-02-01

We investigate the static structure and diffusive dynamics of binary Lennard-Jones mixture upon supercooling in the presence of gold nanoparticle within the framework of the mode-coupling theory of the dynamic glass transition in the direct space by means of constant-NVT molecular dynamics simulations. It is found that the presence of gold nanoparticle causes the energy per particle and the pressure of this system to decrease with respect to the bulk binary Lennard-Jones mixture. Furthermore, the presence of nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution functions to become shorter with respect to the bulk binary Lennard-Jones liquid. The dynamics of the liquid at a given density is found to be consistent with the mode-coupling theory (MCT) predictions in a certain range at low temperatures. In accordance with the idealized MCT, the diffusion constants D(T) show a power-law behavior at low temperatures for both types of binary Lennard-Jones (BLJ) particles as well as the gold atoms comprising the nanoparticle. The mode-coupling crossover temperature T(c) is the same for all particle types; however, T(c)=0.4 is reduced with respect to that of the bulk BLJ liquid, and the γ exponent is found to depend on the particle type. The existence of the nanoparticle causes the short-time β-relaxation regime to shorten and the range of validity of the MCT shrinks with respect to the bulk BLJ. It is also found that at intermediate and low temperatures the curves of the mean-squared displacements (MSDs) versus tD(T) fall onto a master curve. The MSDs follow the master curve in an identical time range with the long-time α-relaxation regime of the mode-coupling theory. By obtaining the viscosity, it is observed that the Stokes-Einstein relation remains valid at high and intermediate temperatures but breaks down as the temperatures approach T(c) as a result of the cooperative motion or activated processes.

Hemoglobin Dynamics in Red Blood Cells: Correlation to Body Temperature

PubMed Central

Stadler, A. M.; Digel, I.; Artmann, G. M.; Embs, J. P.; Zaccai, G.; Büldt, G.

2008-01-01

A transition in hemoglobin behavior at close to body temperature has been discovered recently by micropipette aspiration experiments on single red blood cells (RBCs) and circular dichroism spectroscopy on hemoglobin solutions. The transition temperature was directly correlated to the body temperatures of a variety of species. In an exploration of the molecular basis for the transition, we present neutron scattering measurements of the temperature dependence of hemoglobin dynamics in whole human RBCs in vivo. The data reveal a change in the geometry of internal protein motions at 36.9°C, at human body temperature. Above that temperature, amino acid side-chain motions occupy larger volumes than expected from normal temperature dependence, indicating partial unfolding of the protein. Global protein diffusion in RBCs was also measured and the findings compared favorably with theoretical predictions for short-time self-diffusion of noncharged hard-sphere colloids. The results demonstrated that changes in molecular dynamics in the picosecond time range and angstrom length scale might well be connected to a macroscopic effect on whole RBCs that occurs at body temperature. PMID:18708462

Hemoglobin dynamics in red blood cells: correlation to body temperature.

PubMed

Stadler, A M; Digel, I; Artmann, G M; Embs, J P; Zaccai, G; Büldt, G

2008-12-01

A transition in hemoglobin behavior at close to body temperature has been discovered recently by micropipette aspiration experiments on single red blood cells (RBCs) and circular dichroism spectroscopy on hemoglobin solutions. The transition temperature was directly correlated to the body temperatures of a variety of species. In an exploration of the molecular basis for the transition, we present neutron scattering measurements of the temperature dependence of hemoglobin dynamics in whole human RBCs in vivo. The data reveal a change in the geometry of internal protein motions at 36.9 degrees C, at human body temperature. Above that temperature, amino acid side-chain motions occupy larger volumes than expected from normal temperature dependence, indicating partial unfolding of the protein. Global protein diffusion in RBCs was also measured and the findings compared favorably with theoretical predictions for short-time self-diffusion of noncharged hard-sphere colloids. The results demonstrated that changes in molecular dynamics in the picosecond time range and angstrom length scale might well be connected to a macroscopic effect on whole RBCs that occurs at body temperature.

Rheological behaviors of doughs reconstituted from wheat gluten and starch.

PubMed

Yang, Yanyan; Song, Yihu; Zheng, Qiang

2011-08-01

Hydrated starch-gluten reconstituted doughs were prepared and dynamic rheological tests of the reconstituted doughs were performed using dynamic strain and dynamic frequency sweep modes. Influence of starch/gluten ratio on rheological behaviors of the reconstituted doughs was investigated. The results showed that the reconstituted doughs exhibited nonlinear rheological behavior with increasing strain. The mechanical spectra revealed predominantly elastic characteristics in frequency range from 10(-1) rad s(-1) to 10(2) rad s(-1). Cole-Cole functions were applied to fit the mechanical spectra to reveal the influence of starch/gluten ratio on Plateau modulus and longest relaxation time of the dough network. The time-temperature superposition principle was applicable to a narrow temperature range of 25°C ~40°C while it failed at 50°C due to swelling and gelatinization of the starch.

Polymer brushes: a controllable system with adjustable glass transition temperature of fragile glass formers.

PubMed

Xie, Shi-Jie; Qian, Hu-Jun; Lu, Zhong-Yuan

2014-01-28

We present results of molecular dynamics simulations for coarse-grained polymer brushes in a wide temperature range to investigate the factors that affect the glass transition in these systems. We focus on the influences of free surface, polymer-substrate interaction strength, grafting density, and chain length not only on the change of glass transition temperature Tg, but also the fragility D of the glass former. It is found that the confinement can enhance the dependence of the Tg on the cooling rate as compared to the bulk melt. Our layer-resolved analysis demonstrates that it is possible to control the glass transition temperature Tg of polymer brushes by tuning the polymer-substrate interaction strength, the grafting density, and the chain length. Moreover, we find quantitative differences in the influence range of the substrate and the free surface on the density and dynamics. This stresses the importance of long range cooperative motion in glass formers near the glass transition temperature. Furthermore, the string-like cooperative motion analysis demonstrates that there exists a close relation among glass transition temperature Tg, fragility D, and string length ⟨S⟩. The polymer brushes that possess larger string length ⟨S⟩ tend to have relatively higher Tg and smaller D. Our results suggest that confining a fragile glass former through forming polymer brushes changes not only the glass transition temperature Tg, but also the very nature of relaxation process.

Dielectric relaxation dynamics and AC conductivity scaling of metal-organic framework (MOF-5) based polymer electrolyte nanocomposites incorporated with ionic liquid

NASA Astrophysics Data System (ADS)

Dutta, Rituraj; Kumar, A.

2017-10-01

Dielectric relaxation dynamics and AC conductivity scaling of a metal-organic framework (MOF-5) based poly (vinylidene fluoride-co-hexafluoropropylene) (PVdf-HFP) incorporated with 1-Butyl-3-methylimidazolium hexafluorophosphate have been studied over a frequency range of 40 Hz-5 MHz and in the temperature range of 300 K-380 K. High values of dielectric permittivity (~{{\\varepsilon }\\prime} ) having strong dispersion are obtained at low frequency because of interfacial polarization. The real part of the dielectric modulus spectra (M‧) shows no prominent peak, whereas the imaginary part (M″) shows certain peaks, with a reduction in relaxation time (τ) that can be attributed to a non-Debye relaxation mechanism. The spectra also depict both concentration- and temperature-independent scaling behavior. The power law dependent variation of AC conductivity follows the jump relaxation model and reveals activated ion hopping over diffusion barriers. The value of the frequency exponent is observed to decrease with increasing concentration of ionic liquid, indicating the forward hopping of ions in the relaxation process. The AC conductivity scaling curves at different temperatures also depict the temperature-independent relaxation dynamics.

Site-level model intercomparison of high latitude and high altitude soil thermal dynamics in tundra and barren landscapes

NASA Astrophysics Data System (ADS)

Ekici, A.; Chadburn, S.; Chaudhary, N.; Hajdu, L. H.; Marmy, A.; Peng, S.; Boike, J.; Burke, E.; Friend, A. D.; Hauck, C.; Krinner, G.; Langer, M.; Miller, P. A.; Beer, C.

2015-07-01

Modeling soil thermal dynamics at high latitudes and altitudes requires representations of physical processes such as snow insulation, soil freezing and thawing and subsurface conditions like soil water/ice content and soil texture. We have compared six different land models: JSBACH, ORCHIDEE, JULES, COUP, HYBRID8 and LPJ-GUESS, at four different sites with distinct cold region landscape types, to identify the importance of physical processes in capturing observed temperature dynamics in soils. The sites include alpine, high Arctic, wet polygonal tundra and non-permafrost Arctic, thus showing how a range of models can represent distinct soil temperature regimes. For all sites, snow insulation is of major importance for estimating topsoil conditions. However, soil physics is essential for the subsoil temperature dynamics and thus the active layer thicknesses. This analysis shows that land models need more realistic surface processes, such as detailed snow dynamics and moss cover with changing thickness and wetness, along with better representations of subsoil thermal dynamics.

Seasonal temperature variation influences climate suitability for dengue, chikungunya, and Zika transmission.

PubMed

Huber, John H; Childs, Marissa L; Caldwell, Jamie M; Mordecai, Erin A

2018-05-01

Dengue, chikungunya, and Zika virus epidemics transmitted by Aedes aegypti mosquitoes have recently (re)emerged and spread throughout the Americas, Southeast Asia, the Pacific Islands, and elsewhere. Understanding how environmental conditions affect epidemic dynamics is critical for predicting and responding to the geographic and seasonal spread of disease. Specifically, we lack a mechanistic understanding of how seasonal variation in temperature affects epidemic magnitude and duration. Here, we develop a dynamic disease transmission model for dengue virus and Aedes aegypti mosquitoes that integrates mechanistic, empirically parameterized, and independently validated mosquito and virus trait thermal responses under seasonally varying temperatures. We examine the influence of seasonal temperature mean, variation, and temperature at the start of the epidemic on disease dynamics. We find that at both constant and seasonally varying temperatures, warmer temperatures at the start of epidemics promote more rapid epidemics due to faster burnout of the susceptible population. By contrast, intermediate temperatures (24-25°C) at epidemic onset produced the largest epidemics in both constant and seasonally varying temperature regimes. When seasonal temperature variation was low, 25-35°C annual average temperatures produced the largest epidemics, but this range shifted to cooler temperatures as seasonal temperature variation increased (analogous to previous results for diurnal temperature variation). Tropical and sub-tropical cities such as Rio de Janeiro, Fortaleza, and Salvador, Brazil; Cali, Cartagena, and Barranquilla, Colombia; Delhi, India; Guangzhou, China; and Manila, Philippines have mean annual temperatures and seasonal temperature ranges that produced the largest epidemics. However, more temperate cities like Shanghai, China had high epidemic suitability because large seasonal variation offset moderate annual average temperatures. By accounting for seasonal variation in temperature, the model provides a baseline for mechanistically understanding environmental suitability for virus transmission by Aedes aegypti. Overlaying the impact of human activities and socioeconomic factors onto this mechanistic temperature-dependent framework is critical for understanding likelihood and magnitude of outbreaks.

Quasielastic neutron scattering study of water confined in carbon nanopores

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

Chathoth, S. M.; Mamontov, E.; Kolesnikov, A. I.

2011-07-26

Microscopic dynamics of water confined in nanometer and sub-nanometer pores of carbide-derived carbon (CDC) were investigated using quasielastic neutron scattering (QENS). The temperature dependence of the average relaxation time, ‹τ›, exhibits super-Arrhenius behavior that could be described by Vogel-Fulcher-Tammann (VFT) law in the range from 250 K to 190 K; below this temperature, ‹τ› follows Arrhenius temperature dependence. The temperature of the dynamic crossover between the two regimes in water confined in the CDC pores is similar to that observed for water in hydrophobic confinement of the larger size, such as 14 Å ordered mesoporous carbon (CMK) and 16 Åmore » double-wall carbon nanotubes. Thus, the dynamical behavior of water remains qualitatively unchanged even in the very small hydrophobic pores.« less

Molecular dynamics simulation of ZnO wurtzite phase under high and low pressures and temperatures

NASA Astrophysics Data System (ADS)

Chergui, Y.; Aouaroun, T.; Hadley, M. J.; Belkada, R.; Chemam, R.; Mekki, D. E.

2017-11-01

Isothermal and isobaric ensembles behaviours of ZnO wurtzite phase have been investigated, by parallel molecular dynamics method and using Buckingham potential, which contains long-range Coulomb, repulsive exponential, and attractive dispersion terms. To conduct our calculations, we have used dl_poly 4 software, under which the method is implemented. We have examined the influence of the temperature and pressure on molar volume in the ranges of 300-3000 K and 0-200 GPa. Isothermal-isobaric relationships, fluctuations, standard error, equilibrium time, molar volume and its variation versus time are predicted and analyzed. Our results are close to available experimental data and theoretical results.

Phase transitions and dynamics of bulk and interfacial water.

PubMed

Franzese, G; Hernando-Martínez, A; Kumar, P; Mazza, M G; Stokely, K; Strekalova, E G; de los Santos, F; Stanley, H E

2010-07-21

New experiments on water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed to offer a suitable interpretation. Detailed simulations suffer from the same problem, where equilibration times at low temperature become extremely long. We show how Monte Carlo simulations and mean field calculations using a tractable model of water help interpret the experimental results. Here we summarize the results for bulk water and investigate the thermodynamic and dynamic properties of supercooled water at an interface.

Dynamic thermal expansivity of liquids near the glass transition.

PubMed

Niss, Kristine; Gundermann, Ditte; Christensen, Tage; Dyre, Jeppe C

2012-04-01

Based on previous works on polymers by Bauer et al. [Phys. Rev. E 61, 1755 (2000)], this paper describes a capacitative method for measuring the dynamical expansion coefficient of a viscous liquid. Data are presented for the glass-forming liquid tetramethyl tetraphenyl trisiloxane (DC704) in the ultraviscous regime. Compared to the method of Bauer et al., the dynamical range has been extended by making time-domain experiments and by making very small and fast temperature steps. The modeling of the experiment presented in this paper includes the situation in which the capacitor is not full because the liquid contracts when cooling from room temperature down to around the glass-transition temperature, which is relevant when measuring on a molecular liquid rather than a polymer.

Shape dependent electronic structure and exciton dynamics in small In(Ga)As quantum dots

NASA Astrophysics Data System (ADS)

Gomis, J.; Martínez-Pastor, J.; Alén, B.; Granados, D.; García, J. M.; Roussignol, P.

2006-12-01

We present a study of the primary optical transitions and recombination dynamics in InGaAs self-assembled quantum nanostructures with different shape. Starting from the same quantum dot seeding layer, and depending on the overgrowth conditions, these new nanostructures can be tailored in shape and are characterized by heights lower than 2 nm and base lengths around 100 nm. The geometrical shape strongly influences the electronic and optical properties of these nanostructuctures. We measure for them ground state optical transitions in the range 1.25 1.35 eV and varying energy splitting between their excited states. The temperature dependence of the exciton recombination dynamics is reported focusing on the intermediate temperature regime (before thermal escape begins to be important). In this range, an important increase of the effective photoluminescence decay time is observed and attributed to the state filling and exciton thermalization between excited and ground states. A rate equation model is also developed reproducing quite well the observed exciton dynamics.

Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics

PubMed Central

Stadler, A. M.; Garvey, C. J.; Bocahut, A.; Sacquin-Mora, S.; Digel, I.; Schneider, G. J.; Natali, F.; Artmann, G. M.; Zaccai, G.

2012-01-01

Thermodynamic stability, configurational motions and internal forces of haemoglobin (Hb) of three endotherms (platypus, Ornithorhynchus anatinus; domestic chicken, Gallus gallus domesticus and human, Homo sapiens) and an ectotherm (salt water crocodile, Crocodylus porosus) were investigated using circular dichroism, incoherent elastic neutron scattering and coarse-grained Brownian dynamics simulations. The experimental results from Hb solutions revealed a direct correlation between protein resilience, melting temperature and average body temperature of the different species on the 0.1 ns time scale. Molecular forces appeared to be adapted to permit conformational fluctuations with a root mean square displacement close to 1.2 Å at the corresponding average body temperature of the endotherms. Strong forces within crocodile Hb maintain the amplitudes of motion within a narrow limit over the entire temperature range in which the animal lives. In fully hydrated powder samples of human and chicken, Hb mean square displacements and effective force constants on the 1 ns time scale showed no differences over the whole temperature range from 10 to 300 K, in contrast to the solution case. A complementary result of the study, therefore, is that one hydration layer is not sufficient to activate all conformational fluctuations of Hb in the pico- to nanosecond time scale which might be relevant for biological function. Coarse-grained Brownian dynamics simulations permitted to explore residue-specific effects. They indicated that temperature sensing of human and chicken Hb occurs mainly at residues lining internal cavities in the β-subunits. PMID:22696485

Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics.

PubMed

Stadler, A M; Garvey, C J; Bocahut, A; Sacquin-Mora, S; Digel, I; Schneider, G J; Natali, F; Artmann, G M; Zaccai, G

2012-11-07

Thermodynamic stability, configurational motions and internal forces of haemoglobin (Hb) of three endotherms (platypus, Ornithorhynchus anatinus; domestic chicken, Gallus gallus domesticus and human, Homo sapiens) and an ectotherm (salt water crocodile, Crocodylus porosus) were investigated using circular dichroism, incoherent elastic neutron scattering and coarse-grained Brownian dynamics simulations. The experimental results from Hb solutions revealed a direct correlation between protein resilience, melting temperature and average body temperature of the different species on the 0.1 ns time scale. Molecular forces appeared to be adapted to permit conformational fluctuations with a root mean square displacement close to 1.2 Å at the corresponding average body temperature of the endotherms. Strong forces within crocodile Hb maintain the amplitudes of motion within a narrow limit over the entire temperature range in which the animal lives. In fully hydrated powder samples of human and chicken, Hb mean square displacements and effective force constants on the 1 ns time scale showed no differences over the whole temperature range from 10 to 300 K, in contrast to the solution case. A complementary result of the study, therefore, is that one hydration layer is not sufficient to activate all conformational fluctuations of Hb in the pico- to nanosecond time scale which might be relevant for biological function. Coarse-grained Brownian dynamics simulations permitted to explore residue-specific effects. They indicated that temperature sensing of human and chicken Hb occurs mainly at residues lining internal cavities in the β-subunits.

Emergent phases and critical behavior in a non-Markovian open quantum system

NASA Astrophysics Data System (ADS)

Cheung, H. F. H.; Patil, Y. S.; Vengalattore, M.

2018-05-01

Open quantum systems exhibit a range of novel out-of-equilibrium behavior due to the interplay between coherent quantum dynamics and dissipation. Of particular interest in these systems are driven, dissipative transitions, the emergence of dynamical phases with novel broken symmetries, and critical behavior that lies beyond the conventional paradigm of Landau-Ginzburg phenomenology. Here, we consider a parametrically driven two-mode system in the presence of non-Markovian system-reservoir interactions. We show that the non-Markovian dynamics modifies the phase diagram of this system, resulting in the emergence of a broken symmetry phase in a universality class that has no counterpart in the corresponding Markovian system. This emergent phase is accompanied by enhanced two-mode entanglement that remains robust at finite temperatures. Such reservoir-engineered dynamical phases can potentially shed light on universal aspects of dynamical phase transitions in a wide range of nonequilibrium systems, and aid in the development of techniques for the robust generation of entanglement and quantum correlations at finite temperatures with potential applications to quantum control, state preparation, and metrology.

Some thermodynamical aspects of protein hydration water

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

Mallamace, Francesco, E-mail: francesco.mallamace@unime.it; Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215

2015-06-07

We study by means of nuclear magnetic resonance the self-diffusion of protein hydration water at different hydration levels across a large temperature range that includes the deeply supercooled regime. Starting with a single hydration shell (h = 0.3), we consider different hydrations up to h = 0.65. Our experimental evidence indicates that two phenomena play a significant role in the dynamics of protein hydration water: (i) the measured fragile-to-strong dynamic crossover temperature is unaffected by the hydration level and (ii) the first hydration shell remains liquid at all hydrations, even at the lowest temperature.

Temperature dependence of the fundamental optical absorption edge in crystals and disordered semiconductors

NASA Astrophysics Data System (ADS)

Grein, C. H.; John, Sajeev

1989-04-01

We present a first principles theory of the temperature dependence of the Urbach optical absorption edge in crystals and disordered semiconductors which incorporates the effects of short range correlated static disorder and the non-adiabatic quantum dynamics of the coupled electron-phonon system. At finite temperatures the dominant features of the Urbach tail are accounted for by multiple phonon absorption and emission side bands which accompany the optically induced electronic transition and which provide a dynamic polaronic potential well that localizes the electron. Excellent agreement is found with experimental data on both crystalline and amorphous silicon.

Molecular dynamics study of melting and fcc-bcc transitions in Xe.

PubMed

Belonoshko, A B; Ahuja, R; Johansson, B

2001-10-15

We have investigated the phase diagram of Xe over a wide pressure-temperature range by molecular dynamics. The calculated melting curve is in good agreement with earlier experimental data. At a pressure of around 25 GPa and a temperature of about 2700 K we find a triple fcc-bcc liquid point. The calculated fcc-bcc boundary is in nice agreement with the experimental points, which, however, were interpreted as melting. This finding suggests that the transition from close-packed to bcc structure might be more common at high pressure and high temperature than was previously anticipated.

Local dynamics of glass-forming polystyrene thin films from atomistic simulation

NASA Astrophysics Data System (ADS)

Zhou, Yuxing; Milner, Scott

Despite a wide technological application ranging from protective coatings to organic solar cells, there still no consensus on the mechanism for the glass transition in polymer thin films a manifestation of the infamous glass problem under confinement. Many experimental and computational studies have observed a large deviation of nanoscale dynamical properties in thin films from the corresponding properties in bulk. In this work, we perform extensive united-atom simulations on atactic polystyrene free-standing thin films near the glass transition temperature and focus on the effect of free surface on the local dynamics. We study the segmental dynamics as a function of distance from the surface for different temperatures, from which relaxation time and thereby local Tg is obtained for each layer. We find the dynamics near free surface is not only enhanced but becomes less strongly temperature dependent as Tg is approached compared to the bulk. We find an increasing length scale associated with mobility propagation from the free surface as temperature decreases, but no correlation between local structure and enhanced relaxation rates near the surface, consistent with studies on bead-spring chains.

A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems

NASA Astrophysics Data System (ADS)

Moix, Jeremy M.; Cao, Jianshu

2013-10-01

The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a serious challenge due to the need for a deep hierarchy that arises from the Matsubara expansion of the bath correlation function. Here we present a hybrid stochastic hierarchical equation of motion (sHEOM) approach that alleviates this bottleneck and leads to a numerical cost that is nearly independent of temperature. Additionally, the sHEOM method generally converges with fewer hierarchy tiers allowing for the treatment of larger systems. Benchmark calculations are presented on the dynamics of two level systems at both high and low temperatures to demonstrate the efficacy of the approach. Then the hybrid method is used to generate the exact dynamics of systems that are nearly impossible to treat by the standard hierarchy. First, exact energy transfer rates are calculated across a broad range of temperatures revealing the deviations from the Förster rates. This is followed by computations of the entanglement dynamics in a system of two qubits at low temperature spanning the weak to strong system-bath coupling regimes.

A hybrid stochastic hierarchy equations of motion approach to treat the low temperature dynamics of non-Markovian open quantum systems.

PubMed

Moix, Jeremy M; Cao, Jianshu

2013-10-07

The hierarchical equations of motion technique has found widespread success as a tool to generate the numerically exact dynamics of non-Markovian open quantum systems. However, its application to low temperature environments remains a serious challenge due to the need for a deep hierarchy that arises from the Matsubara expansion of the bath correlation function. Here we present a hybrid stochastic hierarchical equation of motion (sHEOM) approach that alleviates this bottleneck and leads to a numerical cost that is nearly independent of temperature. Additionally, the sHEOM method generally converges with fewer hierarchy tiers allowing for the treatment of larger systems. Benchmark calculations are presented on the dynamics of two level systems at both high and low temperatures to demonstrate the efficacy of the approach. Then the hybrid method is used to generate the exact dynamics of systems that are nearly impossible to treat by the standard hierarchy. First, exact energy transfer rates are calculated across a broad range of temperatures revealing the deviations from the Förster rates. This is followed by computations of the entanglement dynamics in a system of two qubits at low temperature spanning the weak to strong system-bath coupling regimes.

Dynamics of Block Copolymer Nanocomposites

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

Mochrie, Simon G. J.

2014-09-09

A detailed study of the dynamics of cadmium sulfide nanoparticles suspended in polystyrene homopolymer matrices was carried out using X-ray photon correlation spectroscopy for temperatures between 120 and 180 °C. For low molecular weight polystyrene homopolymers, the observed dynamics show a crossover from diffusive to hyper-diffusive behavior with decreasing temperatures. For higher molecular weight polystyrene, the nanoparticle dynamics appear hyper-diffusive at all temperatures studied. The relaxation time and characteristic velocity determined from the measured hyper-diffusive dynamics reveal that the activation energy and underlying forces determined are on the order of 2.14 × 10-19 J and 87 pN, respectively. We alsomore » carried out a detailed X-ray scattering study of the static and dynamic behavior of a styrene– isoprene diblock copolymer melt with a styrene volume fraction of 0.3468. At 115 and 120 °C, we observe splitting of the principal Bragg peak, which we attribute to phase coexistence of hexagonal cylindrical and cubic double- gyroid structure. In the disordered phase, above 130 °C, we have characterized the dynamics of composition fluctuations via X-ray photon correlation spectroscopy. Near the peak of the static structure factor, these fluctuations show stretched-exponential relaxations, characterized by a stretching exponent of about 0.36 for a range of temperatures immediately above the MST. The corresponding characteristic relaxation times vary exponentially with temperature, changing by a factor of 2 for each 2 °C change in temperature. At low wavevectors, the measured relaxations are diffusive with relaxation times that change by a factor of 2 for each 8 °C change in temperature.« less

Elevated temperature tensile properties of P9 steel towards ferritic steel wrapper development for sodium cooled fast reactors

NASA Astrophysics Data System (ADS)

Choudhary, B. K.; Mathew, M. D.; Isaac Samuel, E.; Christopher, J.; Jayakumar, T.

2013-11-01

Tensile deformation and fracture behaviour of the three developmental heats of P9 steel for wrapper applications containing varying silicon in the range 0.24-0.60% have been examined in the temperature range 300-873 K. Yield and ultimate tensile strengths in all the three heats exhibited gradual decrease with increase in temperature from room to intermediate temperatures followed by rapid decrease at high temperatures. A gradual decrease in ductility to a minimum at intermediate temperatures followed by an increase at high temperatures has been observed. The fracture mode remained transgranular ductile. The steel displayed signatures of dynamic strain ageing at intermediate temperatures and dominance of recovery at high temperatures. No significant difference in the strength and ductility values was observed for varying silicon in the range 0.24-0.60% in P9 steel. P9 steel for wrapper application displayed strength and ductility values comparable to those reported in the literature.

Prediction of Ductile Fracture Behaviors for 42CrMo Steel at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Lin, Y. C.; Liu, Yan-Xing; Liu, Ge; Chen, Ming-Song; Huang, Yuan-Chun

2015-01-01

The ductile fracture behaviors of 42CrMo steel are studied by hot tensile tests with the deformation temperature range of 1123-1373 K and strain rate range of 0.0001-0.1 s-1. Effects of deformation temperature and strain rate on the flow stress and fracture strain of the studied steel are discussed in detail. Based on the experimental results, a ductile damage model is established to describe the combined effects of deformation temperature and strain rate on the ductile fracture behaviors of 42CrMo steel. It is found that the flow stress first increases to a peak value and then decreases, showing an obvious dynamic softening. This is mainly attributed to the dynamic recrystallization and material intrinsic damage during the hot tensile deformation. The established damage model is verified by hot forging experiments and finite element simulations. Comparisons between the predicted and experimental results indicate that the established ductile damage model is capable of predicting the fracture behaviors of 42CrMo steel during hot forging.

Distinct aggregation patterns and fluid porous phase in a 2D model for colloids with competitive interactions

NASA Astrophysics Data System (ADS)

Bordin, José Rafael

2018-04-01

In this paper we explore the self-assembly patterns in a two dimensional colloidal system using extensive Langevin Dynamics simulations. The pair potential proposed to model the competitive interaction have a short range length scale between first neighbors and a second characteristic length scale between third neighbors. We investigate how the temperature and colloidal density will affect the assembled morphologies. The potential shows aggregate patterns similar to observed in previous works, as clusters, stripes and porous phase. Nevertheless, we observe at high densities and temperatures a porous mesophase with a high mobility, which we name fluid porous phase, while at lower temperatures the porous structure is rigid. triangular packing was observed for the colloids and pores in both solid and fluid porous phases. Our results show that the porous structure is well defined for a large range of temperature and density, and that the fluid porous phase is a consequence of the competitive interaction and the random forces from the Langevin Dynamics.

A new predictive dynamic model describing the effect of the ambient temperature and the convective heat transfer coefficient on bacterial growth.

PubMed

Ben Yaghlene, H; Leguerinel, I; Hamdi, M; Mafart, P

2009-07-31

In this study, predictive microbiology and food engineering were combined in order to develop a new analytical model predicting the bacterial growth under dynamic temperature conditions. The proposed model associates a simplified primary bacterial growth model without lag, the secondary Ratkowsky "square root" model and a simplified two-parameter heat transfer model regarding an infinite slab. The model takes into consideration the product thickness, its thermal properties, the ambient air temperature, the convective heat transfer coefficient and the growth parameters of the micro organism of concern. For the validation of the overall model, five different combinations of ambient air temperature (ranging from 8 degrees C to 12 degrees C), product thickness (ranging from 1 cm to 6 cm) and convective heat transfer coefficient (ranging from 8 W/(m(2) K) to 60 W/(m(2) K)) were tested during a cooling procedure. Moreover, three different ambient air temperature scenarios assuming alternated cooling and heating stages, drawn from real refrigerated food processes, were tested. General agreement between predicted and observed bacterial growth was obtained and less than 5% of the experimental data fell outside the 95% confidence bands estimated by the bootstrap percentile method, at all the tested conditions. Accordingly, the overall model was successfully validated for isothermal and dynamic refrigeration cycles allowing for temperature dynamic changes at the centre and at the surface of the product. The major impact of the convective heat transfer coefficient and the product thickness on bacterial growth during the product cooling was demonstrated. For instance, the time needed for the same level of bacterial growth to be reached at the product's half thickness was estimated to be 5 and 16.5 h at low and high convection level, respectively. Moreover, simulation results demonstrated that the predicted bacterial growth at the air ambient temperature cannot be assumed to be equivalent to the bacterial growth occurring at the product's surface or centre when convection heat transfer is taken into account. Our results indicate that combining food engineering and predictive microbiology models is an interesting approach providing very useful tools for food safety and process optimisation.

Shock Response of Commercial Purity Polycrystalline Magnesium Under Uniaxial Strain at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Wang, Tianxue; Zuanetti, Bryan; Prakash, Vikas

2017-12-01

In the present paper, results of plate impact experiments designed to investigate the onset of incipient plasticity in commercial purity polycrystalline magnesium (99.9%) under weak uniaxial strain compression and elevated temperatures up to melt are presented. The dynamic stress at yield and post yield of magnesium, as inferred from the measured normal component of the particle velocity histories at the free (rear) surface of the target plate, are observed to decrease progressively with increasing test temperatures in the range from 23 to 500 °C. At (higher) test temperatures in the range 500-610 °C, the rate of decrease of dynamic stress with temperature at yield and post-yield in the sample is observed to weaken. At still higher test temperatures (617 and 630 °C), a dramatic increase in dynamic yield as well as flow stress is observed indicating a change in dominant mechanism of plastic deformation as the sample approaches the melt point of magnesium at strain rates of 105/s. In addition to these measurements at the wavefront, the plateau region of the free surface particle velocity profiles indicates that the longitudinal (plastic) impedance of the magnesium samples decreases continuously as the sample temperatures are increased from room to 610 °C, and then reverses trend (indicating increasing material longitudinal impedance/strength) as the sample temperatures are increased to 617 and 630 °C. Electron back scattered diffraction analysis of the as-received and annealed pre-test magnesium samples reveal grain coarsening as well as grain re-orientation to a different texture during the heating process of the samples.

Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

NASA Astrophysics Data System (ADS)

Zhao, Junhua; Jiang, Jin-Wu; Rabczuk, Timon

2013-12-01

The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

Dynamic Stiffness and Damping Characteristics of a High-Temperature Air Foil Journal Bearing

NASA Technical Reports Server (NTRS)

Howard, Samuel A.; DellaCorte, Christopher; Valco, Mark J.; Prahl, Joseph M.; Heshmat, Hooshang

2001-01-01

Using a high-temperature optically based displacement measurement system, a foil air bearing's stiffness and damping characteristics were experimentally determined. Results were obtained over a range of modified Sommerfeld Number from 1.5E6 to 1.5E7, and at temperatures from 25 to 538 C. An Experimental procedure was developed comparing the error in two curve fitting functions to reveal different modes of physical behavior throughout the operating domain. The maximum change in dimensionless stiffness was 3.0E-2 to 6.5E-2 over the Sommerfeld Number range tested. Stiffness decreased with temperature by as much as a factor of two from 25 to 538 C. Dimensionless damping was a stronger function of Sommerfeld Number ranging from 20 to 300. The temperature effect on damping being more qualitative, showed the damping mechanism shifted from viscous type damping to frictional type as temperature increased.

Hot deformation characteristics of as-cast high-Cr ultra-super-critical rotor steel with columnar grains

NASA Astrophysics Data System (ADS)

Ding, Zong-ye; Hu, Qiao-dan; Zeng, Long; Li, Jian-guo

2016-11-01

Isothermal hot compression tests of as-cast high-Cr ultra-super-critical (USC) rotor steel with columnar grains perpendicular to the compression direction were carried out in the temperature range from 950 to 1250°C at strain rates ranging from 0.001 to 1 s-1. The softening mechanism was dynamic recovery (DRV) at 950°C and the strain rate of 1 s-1, whereas it was dynamic recrystallization (DRX) under the other conditions. A modified constitutive equation based on the Arrhenius model with strain compensation reasonably predicted the flow stress under various deformation conditions, and the activation energy was calculated to be 643.92 kJ•mol-1. The critical stresses of dynamic recrystallization under different conditions were determined from the work-hardening rate ( θ)-flow stress ( σ) and -∂ θ/∂ σ-σ curves. The optimum processing parameters via analysis of the processing map and the softening mechanism were determined to be a deformation temperature range from 1100 to 1200°C and a strain-rate range from 0.001 to 0.08 s-1, with a power dissipation efficiency η greater than 31%.

The dynamics of water in hydrated white bread investigated using quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Sjöström, J.; Kargl, F.; Fernandez-Alonso, F.; Swenson, J.

2007-10-01

The dynamics of water in fresh and in rehydrated white bread is studied using quasielastic neutron scattering (QENS). A diffusion constant for water in fresh bread, without temperature gradients and with the use of a non-destructive technique, is presented here for the first time. The self-diffusion constant for fresh bread is estimated to be Ds = 3.8 × 10-10 m2 s-1 and the result agrees well with previous findings for similar systems. It is also suggested that water exhibits a faster dynamics than previously reported in the literature using equilibration of a hydration-level gradient monitored by vibrational spectroscopy. The temperature dependence of the dynamics of low hydration bread is also investigated for T = 280-350 K. The average relaxation time at constant momentum transfer (Q) shows an Arrhenius behavior in the temperature range investigated.

Molecular Dynamics Simulations of the Thermal Conductivity of Single-Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, M.; Srivastava, Deepak; Govindan,T. R. (Technical Monitor)

2000-01-01

Carbon nanotubes (CNT) have very attractive electronic, mechanical. and thermal properties. Recently, measurements of thermal conductivity in single wall CNT mats showed estimated thermal conductivity magnitudes ranging from 17.5 to 58 W/cm-K at room temperature. which are better than bulk graphite. The cylinderical symmetry of CNT leads to large thermal conductivity along the tube axis, additionally, unlike graphite. CNTs can be made into ropes that can be used as heat conducting pipes for nanoscale applications. The thermal conductivity of several single wall carbon nanotubes has been calculated over temperature range from l00 K to 600 K using non-equilibrium molecular dynamics using Tersoff-Brenner potential for C-C interactions. Thermal conductivity of single wall CNTs shows a peaking behavior as a function of temperature. Dependence of the peak position on the chirality and radius of the tube will be discussed and explained in this presentation.

Dynamics of a poly(ethylene oxide) tracer in a poly(methyl methacrylate) matrix: remarkable decoupling of local and global motions.

PubMed

Haley, Jeffrey C; Lodge, Timothy P

2005-06-15

The tracer diffusion coefficient of unentangled poly(ethylene oxide) (PEO, M=1000 gmol) in a matrix of poly(methyl methacrylate) (PMMA, M=10 000 gmol) has been measured over a temperature range from 125 to 220 degrees C with forced Rayleigh scattering. The dynamic viscosities of blends of two different high molecular weight PEO tracers (M=440 000 and 900 000 gmol) in the same PMMA matrix were also measured at temperatures ranging from 160 to 220 degrees C; failure of time-temperature superposition was observed for these systems. The monomeric friction factors for the PEO tracers were extracted from the diffusion coefficients and the rheological relaxation times using the Rouse model. The friction factors determined by diffusion and rheology were in good agreement, even though the molecular weights of the tracers differed by about three orders of magnitude. The PEO monomeric friction factors were compared with literature data for PEO segmental relaxation times measured directly with NMR. The monomeric friction factors of the PEO tracer in the PMMA matrix were found to be from two to six orders of magnitude greater than anticipated based on direct measurements of segmental dynamics. Additionally, the PEO tracer terminal dynamics are a much stronger function of temperature than the corresponding PEO segmental dynamics. These results indicate that the fastest PEO Rouse mode, inferred from diffusion and rheology, is completely separated from the bond reorientation of PEO detected by NMR. This result is unlike other blend systems in which global and local motions have been compared.

Preparation and Dynamic Mechanical Properties at Elevated Temperatures of a Tungsten/Glass Composite

NASA Astrophysics Data System (ADS)

Gao, Chong; Wang, Yingchun; Ma, Xueya; Liu, Keyi; Wang, Yubing; Li, Shukui; Cheng, Xingwang

2018-03-01

Experiments were conducted to prepare a borosilicate glass matrix composite containing 50 vol.% tungsten and examine its dynamic compressive behavior at elevated temperatures in the range of 450-775 °C. The results show that the homogenous microstructure of the tungsten/glass composite with relative density of 97% can be obtained by hot-pressing sintering at 800 °C for 1 h under pressure of 30 MPa. Dynamic compressive testing was carried out by a separate Hopkinson pressure bar system with a synchronous device. The results show that the peak stress decreases and the composite transforms from brittle to ductile in nature with testing temperature increasing from 450 to 750 °C. The brittle-ductile transition temperature is about 500 °C. Over 775 °C, the composite loses load-bearing capacity totally because of the excessive softening of the glass phase. In addition, the deformation and failure mechanism were analyzed.

Relaxation mechanisms in glassy dynamics: the Arrhenius and fragile regimes.

PubMed

Hentschel, H George E; Karmakar, Smarajit; Procaccia, Itamar; Zylberg, Jacques

2012-06-01

Generic glass formers exhibit at least two characteristic changes in their relaxation behavior, first to an Arrhenius-type relaxation at some characteristic temperature and then at a lower characteristic temperature to a super-Arrhenius (fragile) behavior. We address these transitions by studying the statistics of free energy barriers for different systems at different temperatures and space dimensions. We present a clear evidence for changes in the dynamical behavior at the transition to Arrhenius and then to a super-Arrhenius behavior. A simple model is presented, based on the idea of competition between single-particle and cooperative dynamics. We argue that Arrhenius behavior can take place as long as there is enough free volume for the completion of a simple T1 relaxation process. Once free volume is absent one needs a cooperative mechanism to "collect" enough free volume. We show that this model captures all the qualitative behavior observed in simulations throughout the considered temperature range.

Understanding the impact of nanoscale aggregation on charge transport and structural dynamics in room temperature ionic liquids

NASA Astrophysics Data System (ADS)

Griffin, Philip; Holt, Adam; Wang, Yangyang; Sokolov, Alexei

2015-03-01

Amphiphilic room temperature ionic liquids (ILs) segregate on the nanoscale, forming intricate networks of charge-rich ionic domains intercalated with charge-poor aliphatic domains. While this structural phenomenon has been well established through x-ray diffraction studies and atomistic MD simulations, the precise effects of nanophase segregation on ion transport and structural dynamics in ILs remains poorly understood. Using a combination of broadband dielectric spectroscopy, light scattering spectroscopy, and rheology, we have characterized the ionic conductivity, structural dynamics, and shear viscosity of a homologous series of quaternary ammonium ionic liquids over a wide temperature range. Upon increasing the length and volume fraction of the alkyl side chains of these quaternary ammonium ILs, ionic conductivity decreases precipitously, although no corresponding slowing of the structural dynamics is observed. Instead, we identify the dynamical signature of supramolecular aggregates. Our results directly demonstrate the role that chemical structure and ionic aggregation plays in determining the charge transport properties of amphiphilic ILs.

Thermal and dynamic range characterization of a photonics-based RF amplifier

NASA Astrophysics Data System (ADS)

Noque, D. F.; Borges, R. M.; Muniz, A. L. M.; Bogoni, A.; Cerqueira S., Arismar, Jr.

2018-05-01

This work reports a thermal and dynamic range characterization of an ultra-wideband photonics-based RF amplifier for microwave and mm-waves future 5G optical-wireless networks. The proposed technology applies the four-wave mixing nonlinear effect to provide RF amplification in analog and digital radio-over-fiber systems. The experimental analysis from 300 kHz to 50 GHz takes into account different figures of merit, such as RF gain, spurious-free dynamic range and RF output power stability as a function of temperature. The thermal characterization from -10 to +70 °C demonstrates a 27 dB flat photonics-assisted RF gain over the entire frequency range under real operational conditions of a base station for illustrating the feasibility of the photonics-assisted RF amplifier for 5G networks.

Dynamic Uniaxial Compression of HSLA-65 Steel at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Dike, Shweta; Wang, Tianxue; Zuanetti, Bryan; Prakash, Vikas

2017-12-01

In the present study, the dynamic response of a high-strength, low alloy Grade 65 (HSLA-65) steel, used by the United States Navy for ship hull construction, is investigated under dynamic uniaxial compression at temperatures ranging from room temperature to 1000 °C using a novel elevated temperature split-Hopkinson pressure bar. These experiments are designed to probe the dynamic response of HSLA-65 steel in its single α-ferrite phase, mixed α + γ-austenite phase, and the single γ-austenite phase, as a function of temperature. The investigation is conducted at two different average strain rates—1450 and 2100/s. The experimental results indicate that at test temperatures in the range from room temperature to lower than 600 °C, i.e. prior to the development of the mixed α + γ phase, a net softening in flow strength is observed at all levels of plastic strain with increase in test temperatures. As the test temperatures are increased, the rate of this strain softening with temperature is observed to decrease, and at 600 °C the trend reverses itself resulting in an increase in flow stress at all strains tested. This increase in flow stress is understood be due to dynamic strain aging, where solute atoms play a distinctive role in hindering dislocation motion. At 800 °C, a (sharp) drop in the flow stress, equivalent to one-half of its value at room temperature, is observed. As the test temperature are increased to 900 and 1000 °C, further drop in flow stress are observed at all plastic strain levels. In addition, strain hardening in flow stress is observed at all test temperatures up to 600 °C; beyond 800 °C the rate of strain hardening is observed to decrease, with strain softening becoming dominant at temperatures of 900 °C and higher. Moreover, comparing the high strain rate stress versus strain data gathered on HSLA 65 in the current investigation with those available in the literature at quasi-static strain rates, strain-rate hardening can be inferred. The flow stress increases from 700 MPa at 8 × 10-4/s to 950 MPa at 1450/s and then to 1000 MPa at 2100/s at a strain of 0.1. Optical microscopy is used to understand evolution of microstructure in the post-test samples at the various test temperatures employed in the present study.

Dual Rate Adaptive Control for an Industrial Heat Supply Process Using Signal Compensation Approach

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

Chai, Tianyou; Jia, Yao; Wang, Hong

The industrial heat supply process (HSP) is a highly nonlinear cascaded process which uses a steam valve opening as its control input, the steam flow-rate as its inner loop output and the supply water temperature as its outer loop output. The relationship between the heat exchange rate and the model parameters, such as steam density, entropy, and fouling correction factor and heat exchange efficiency are unknown and nonlinear. Moreover, these model parameters vary in line with steam pressure, ambient temperature and the residuals caused by the quality variations of the circulation water. When the steam pressure and the ambient temperaturemore » are of high values and are subjected to frequent external random disturbances, the supply water temperature and the steam flow-rate would interact with each other and fluctuate a lot. This is also true when the process exhibits unknown characteristic variations of the process dynamics caused by the unexpected changes of the heat exchange residuals. As a result, it is difficult to control the supply water temperature and the rates of changes of steam flow-rate well inside their targeted ranges. In this paper, a novel compensation signal based dual rate adaptive controller is developed by representing the unknown variations of dynamics as unmodeled dynamics. In the proposed controller design, such a compensation signal is constructed and added onto the control signal obtained from the linear deterministic model based feedback control design. Such a compensation signal aims at eliminating the unmodeled dynamics and the rate of changes of the currently sample unmodeled dynamics. A successful industrial application is carried out, where it has been shown that both the supply water temperature and the rate of the changes of the steam flow-rate can be controlled well inside their targeted ranges when the process is subjected to unknown variations of its dynamics.« less

Dynamics of water in synthetic saponite clays: Effect of trivalent ion substitution

NASA Astrophysics Data System (ADS)

Mitra, S.; Prabhudesai, S. A.; Chakrabarty, D.; Sharma, V. K.; Vicente, M. A.; Embs, J. P.; Mukhopadhyay, R.

2013-06-01

Saponite clay belongs to the phyllosilicate family and is comprised of layers of Si(IV) tetrahedra and Al(III) or Mg(II) octahedra with definite interlayer spacing. In these systems, the trivalent ion substitutions in the tetrahedral layers lead to negative charge on the layers. Here we report the dynamics of water contained in [Si6.97Al1.03][Ni6.00]O20(OH)4[Na1.03]·28H2O (SAP-1) and [Si7.13Fe0.86][Ni6.00]O20(OH)4[Na0.86]·14H2O (SAP-2) saponite clays in the temperature range 200-310 K as studied by quasielastic neutron scattering technique. Particularly the effect of the ion substitution towards the dynamics of water is addressed here. Data analysis is carried out using the relaxing cage model. The existence of distribution in relaxation times indicated that the water molecules in saponite clay have a different local environment which leads to complex diffusion behavior. It is found that water exists in a supercooled state in the temperature range up to 235 K. However, some of the water molecules are found to be immobile in the temperature range 240-285 K. The fraction of immobile water decreases with increase in temperature. At higher temperatures, some of the water molecules in the hydration shells or those near the surface start participating in the diffusion process and at 293 K, almost all water molecules contribute to the dynamics. Diffusivity of water in both SAP-1 and SAP-2 are found to be lower in comparison to the bulk, and within the two samples of saponite clay diffusivity in SAP-1 is found to be lower compared to SAP-2; this has been explained on the basis of the charge on the tetrahedral layers and the charge balancing cations in the interlayer spacing.

Non-arrhenius behavior in the unfolding of a short, hydrophobic alpha-helix. Complementarity of molecular dynamics and lattice model simulations.

PubMed

Collet, Olivier; Chipot, Christophe

2003-05-28

The unfolding of the last, C-terminal residue of AcNH(2)-(l-Leu)(11)-NHMe in its alpha-helical form has been investigated by measuring the variation of free energy involved in the alpha(R) to beta conformational transition. These calculations were performed using large-scale molecular dynamics simulations in conjunction with the umbrella sampling method. For different temperatures ranging from 280 to 370 K, the free energy of activation was estimated. Concurrently, unfolding simulations of a homopolypeptide formed by twelve hydrophobic residues were carried out, employing a three-dimensional lattice model description of the peptide, with a temperature-dependent interaction potential. Using a Monte Carlo approach, the lowest free energy conformation, an analogue of a right-handed alpha-helix, was determined in the region where the peptide chain is well ordered. The free energy barrier separating this state from a distinct, compact conformation, analogue to a beta-strand, was determined over a large enough range of temperatures. The results of these molecular dynamics and lattice model simulations are consistent and indicate that the kinetics of the unfolding of a hydrophobic peptide exhibits a non-Arrhenius behavior closely related to the temperature dependence of the hydrophobic effect. These results further illuminate the necessity to include a temperature dependence in potential energy functions designed for coarse-grained models of proteins.

Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

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

Li, Derek D.; Greenfield, Michael L., E-mail: greenfield@egr.uri.edu

2014-01-21

The dynamics properties of a new “next generation” model asphalt system that represents SHRP AAA-1 asphalt using larger molecules than past models is studied using molecular simulation. The system contains 72 molecules distributed over 12 molecule types that range from nonpolar branched alkanes to polar resins and asphaltenes. Molecular weights range from 290 to 890 g/mol. All-atom molecular dynamics simulations conducted at six temperatures from 298.15 to 533.15 K provide a wealth of correlation data. The modified Kohlrausch-Williams-Watts equation was regressed to reorientation time correlation functions and extrapolated to calculate average rotational relaxation times for individual molecules. The rotational relaxationmore » rate of molecules decreased significantly with increasing size and decreasing temperature. Translational self-diffusion coefficients followed an Arrhenius dependence. Similar activation energies of ∼42 kJ/mol were found for all 12 molecules in the model system, while diffusion prefactors spanned an order of magnitude. Viscosities calculated directly at 533.15 K and estimated at lower temperatures using the Debye-Stokes-Einstein relationship were consistent with experimental data for asphalts. The product of diffusion coefficient and rotational relaxation time showed only small changes with temperature above 358.15 K, indicating rotation and translation that couple self-consistently with viscosity. At lower temperatures, rotation slowed more than diffusion.« less

Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.

PubMed

Reilly, Anthony M; Briesen, Heiko

2012-01-21

The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth from solution quantitatively, as well as to obtain transition rate constants, has been studied. The dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD is, in principle, capable of following growth behavior over large supersaturation and temperature ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The temperature dependence of the rates agrees well with the expected transition state theory behavior. © 2012 American Institute of Physics

Hot Deformation Behavior and Intrinsic Workability of Carbon Nanotube-Aluminum Reinforced ZA27 Composites

NASA Astrophysics Data System (ADS)

Liu, Yang; Geng, Cong; Zhu, Yunke; Peng, Jinfeng; Xu, Junrui

2017-04-01

Using a controlled thermal simulator system, hybrid carbon nanotube-aluminum reinforced ZA27 composites were subjected to hot compression testing in the temperature range of 473-523 K with strain rates of 0.01-10 s-1. Based on experimental results, a developed-flow stress model was established using a constitutive equation coupled with strain to describe strain softening arising from dynamic recrystallization. The intrinsic workability was further investigated by constructing three-dimensional (3D) processing maps aided by optical observations of microstructures. The 3D processing maps were constructed based on a dynamic model of materials to delineate variations in the efficiency of power dissipation and flow instability domains. The instability domains exhibited adiabatic shear band and flow localization, which need to be prevented during hot processing. The recommended domain is predicated to be within the temperature range 550-590 K and strain rate range 0.01-0.35 s-1. In this state, the main softening mechanism is dynamic recrystallization. The results from processing maps agree well with the microstructure observations.

Low-frequency dynamic response of the bismuth strontium ferrite (Bi,Sr)FeO3- x

NASA Astrophysics Data System (ADS)

Pronin, A. A.; Torgashev, V. I.; Bush, A. A.; Gorshunov, B. P.; Volkov, A. A.; Prokhorov, A. S.

2009-03-01

Broad-range measurements of the dynamic response of polycrystalline samples of the (Bi,Sr)FeO3- x perovskite-like solid solution are performed over a frequency range from 10 Hz to 1 GHz at temperatures of 100-300 K for the first time. The colossal dielectric constant effect and the influence of electric contacts on the results of measurements are considered. It is shown that the frequency dependences of the permittivity and dynamic conductivity of (Bi,Sr)FeO3- x samples can be described within the universal dielectric response model.

The coexistence temperature of hydrogen clathrates: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Luis, D. P.; Romero-Ramirez, I. E.; González-Calderón, A.; López-Lemus, J.

2018-03-01

Extensive molecular dynamics simulations in the equilibrium isobaric-isothermal (NPT) ensemble were developed to determine the coexistence temperatures of the water hydrogen mixture using the direct coexistence method. The water molecules were modeled using the four-site TIP4P/Ice analytical potential, and the hydrogen molecules were described using a three-site potential. The simulations were performed at different pressures (p = 900, 1500, 3000, and 4000 bars). At each pressure, a series of simulations were developed at different temperatures (from 230 to 270 K). Our results followed a line parallel to the experimental coexistence temperatures and underestimated these temperatures by approximately 25 K in the investigated range. The final configurations could or could not contain a fluid phase depending on the pressure, in accordance with the phase diagram. In addition, we explored the dynamics of the H2 molecules through clathrate hydrate cages and observed different behaviors of the H2 molecules in the small cages and the large cages of the sII structure.

Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Kozlova, S. A.; Gubin, S. A.; Maklashova, I. V.; Selezenev, A. A.

2017-11-01

Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure-compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05-40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot temperature-pressure curves, calculated shock-wave pressure-compression ratios for a single C6H6O12N12 crystal are obtained for a wide pressure range of P = 1-40 GPa. It is established that the percussive adiabat obtained for a single C6H6O12N12 crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.

Apparatus for dynamic and static measurements of mechanical properties of solids and of flux-lattice in type-II superconductors at low frequency (10 - 5-10 Hz) and temperature (4.7-500 K)

NASA Astrophysics Data System (ADS)

D'Anna, G.; Benoit, W.

1990-12-01

A forced torsional pendulum which permits us to examine anelastic mechanical properties of solids as well as for flux-lattice in type-II superconductors, has been built to explore the low frequency and low temperature range. It works on the principle of dynamic frequency response function measurement and appears to be a powerful instrument for studying structural defect motions as well as flux line dynamics. As an additional quantity, the magnetization or the plastic strain can be statically measured by the same apparatus.

Dependence of average inter-particle distance upon the temperature of neutrals in dusty plasma crystals

NASA Astrophysics Data System (ADS)

Nikolaev, V. S.; Timofeev, A. V.

2018-01-01

It is often suggested that inter-particle distance in stable dusty plasma structures decreases with cooling as a square root of neutral gas temperature. Deviations from this dependence (up to the increase at cryogenic temperatures) found in the experimental results for the pressures range 0.1-8.0 mbar and for the currents range 0.1-1.0 mA are given. Inter-particle distance dependences on the charge of particles, parameter of the trap and the screening length in surrounding plasma are obtained for different conditions from molecular dynamics simulations. They are well approximated by power functions in the mentioned range of parameters. It is found that under certain assumptions thermophoretical force is responsible for inter-particle distance increase at cryogenic temperatures.

Temperature dependence of exchange bias in (NiFe/IrMn)n multilayer films studied through static and dynamic techniques

NASA Astrophysics Data System (ADS)

Adams, Daniel J.; Khanal, Shankar; Khan, Mohammad Asif; Maksymov, Artur; Spinu, Leonard

2018-05-01

The in-plane temperature dependence of exchange bias was studied through both dc magnetometry and ferromagnetic resonance spectroscopy in a series of [NiFe/IrMn]n multilayer films, where n is the number of layer repetitions. Major hysteresis loops were recorded in the temperature range of 300 K to 2 K to reveal the effect of temperature on the exchange bias in the static regime while temperature-dependent continuous-wave ferromagnetic resonance for frequencies from 3 to 16 GHz was used to determine the exchange bias dynamically. Strong divergence between the values of exchange bias determined using the two different types of measurements as well as a peak in temperature dependence of the resonance linewidth were observed. These results are explained in terms of the slow-relaxer mechanism.

Nonlocal Coulomb correlations in pure and electron-doped Sr2IrO4 : Spectral functions, Fermi surface, and pseudo-gap-like spectral weight distributions from oriented cluster dynamical mean-field theory

NASA Astrophysics Data System (ADS)

Martins, Cyril; Lenz, Benjamin; Perfetti, Luca; Brouet, Veronique; Bertran, François; Biermann, Silke

2018-03-01

We address the role of nonlocal Coulomb correlations and short-range magnetic fluctuations in the high-temperature phase of Sr2IrO4 within state-of-the-art spectroscopic and first-principles theoretical methods. Introducing an "oriented-cluster dynamical mean-field scheme", we compute momentum-resolved spectral functions, which we find to be in excellent agreement with angle-resolved photoemission spectra. We show that while short-range antiferromagnetic fluctuations are crucial to accounting for the electronic properties of Sr2IrO4 even in the high-temperature paramagnetic phase, long-range magnetic order is not a necessary ingredient of the insulating state. Upon doping, an exotic metallic state is generated, exhibiting cuprate-like pseudo-gap spectral properties, for which we propose a surprisingly simple theoretical mechanism.

Ice crystal growth in a dynamic thermal diffusion chamber

NASA Technical Reports Server (NTRS)

Keller, V. W.

1980-01-01

Ice crystals were grown in a supersaturated environment produced by a dynamic thermal diffusion chamber, which employed two horizontal plates separated by a distance of 2.5 cm. Air was circulated between and along the 1.2 m length of the plates past ice crystals which nucleated and grew from a fiber suspended vertically between the two plates. A zoom stereo microscope with a magnification which ranged from 3X to 80X and both 35 mm still photographs and 16 mm time lapse cine films taken through the microscope were used to study the variation of the shape and linear growth rate of ice crystals as a function of the ambient temperature, the ambient supersaturation, and the forced ventilation velocity. The ambient growth conditions were varied over the range of temperature 0 to -40 C, over the range of supersaturation 4% to 50% with respect to ice, and over the range of forced ventilation velocities 0 cm/s to 20 cm/s.

Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations.

PubMed

Qvist, Johan; Schober, Helmut; Halle, Bertil

2011-04-14

One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The waiting time distribution is exponential at all investigated temperatures, ruling out significant dynamical heterogeneity. However, a simulation at 238 K reveals a small but significant dynamical heterogeneity. The macroscopic diffusion coefficient deduced from the QENS data agrees quantitatively with NMR and tracer results. We compare our QENS analysis with existing approaches, arguing that the apparent dynamical heterogeneity implied by stretched exponential fitting functions results from the failure to distinguish intrabasin (L) from interbasin (J) structural dynamics. We propose that the apparent dynamical singularity at ∼220 K corresponds to freezing out of J dynamics, while the calorimetric glass transition corresponds to freezing out of L dynamics.

Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations

NASA Astrophysics Data System (ADS)

Qvist, Johan; Schober, Helmut; Halle, Bertil

2011-04-01

One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic slowing down of structural dynamics is reminiscent of the, equally poorly understood, generic behavior of liquids near the glass transition temperature. By probing single-molecule dynamics on a wide range of time and length scales, quasielastic neutron scattering (QENS) can potentially reveal the mechanistic details of water's structural dynamics, but because of interpretational ambiguities this potential has not been fully realized. To resolve these issues, we present here an extensive set of high-quality QENS data from water in the range 253-293 K and a corresponding set of molecular dynamics (MD) simulations to facilitate and validate the interpretation. Using a model-free approach, we analyze the QENS data in terms of two motional components. Based on the dynamical clustering observed in MD trajectories, we identify these components with two distinct types of structural dynamics: picosecond local (L) structural fluctuations within dynamical basins and slower interbasin jumps (J). The Q-dependence of the dominant QENS component, associated with J dynamics, can be quantitatively rationalized with a continuous-time random walk (CTRW) model with an apparent jump length that depends on low-order moments of the jump length and waiting time distributions. Using a simple coarse-graining algorithm to quantitatively identify dynamical basins, we map the Newtonian MD trajectory on a CTRW trajectory, from which the jump length and waiting time distributions are computed. The jump length distribution is Gaussian and the rms jump length increases from 1.5 to 1.9 Å as the temperature increases from 253 to 293 K. The rms basin radius increases from 0.71 to 0.75 Å over the same range. The waiting time distribution is exponential at all investigated temperatures, ruling out significant dynamical heterogeneity. However, a simulation at 238 K reveals a small but significant dynamical heterogeneity. The macroscopic diffusion coefficient deduced from the QENS data agrees quantitatively with NMR and tracer results. We compare our QENS analysis with existing approaches, arguing that the apparent dynamical heterogeneity implied by stretched exponential fitting functions results from the failure to distinguish intrabasin (L) from interbasin (J) structural dynamics. We propose that the apparent dynamical singularity at ˜220 K corresponds to freezing out of J dynamics, while the calorimetric glass transition corresponds to freezing out of L dynamics.

Molecular dynamics study about the effect of substrate temperature on a-Si:H structure

NASA Astrophysics Data System (ADS)

Luo, Yaorong; Gong, Hongyong; Zhou, Naigen; Huang, Haibin; Zhou, Lang

2018-01-01

Molecular dynamics simulation of the microstructure of hydrogenated amorphous silicon (a-Si:H) thin film with different substrate temperatures has been performed based on the Tersoff potential. The results showed that: the silicon thin film maintained amorphous structure in the substrate temperature range from 200 to 1000 K; high substrate temperature could smooth the surface. The first neighbour Voronoi polyhedron was dominated by the tetrahedron. When the substrate temperature increased, the content of tetrahedrons increased due to the transition from pentahedrons and hexahedrons to tetrahedrons. The change of the second neighbour Voronoi polyhedron could be classified into two cases: one case with low medium coordination number decreased as temperature increased, while the other one with high medium coordination number showed an opposite change tendency. It indicated that the local paracrystalline structure arrangement of the second neighbour atoms had been enhanced as substrate temperature rose.

A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals.

PubMed

Lü, Yongjun; Cheng, Hao; Chen, Min

2012-06-07

The self-diffusion coefficients D and the viscosities η of elemental Ni, Cu, and Ni-Si alloys have been calculated over a wide temperature range by molecular dynamics simulations. For elemental Ni and Cu, Arrhenius-law variations of D and η with temperature dominate. The temperature dependence of Dη can be approximated by a linear relation, whereas the Stokes-Einstein relation is violated. The calculations of D and η are extended to the regions close to the crystallization of Ni(95)Si(5), Ni(90)Si(10), and the glass transitions of Ni(80)Si(20) and Ni(75)Si(25). The results show that both D and η strongly deviate from the Arrhenius law in the vicinity of phase transitions, exhibiting a power-law divergence. We find a decoupling of diffusion and viscous flow just above the crystallization of Ni(95)Si(5) and Ni(90)Si(10). For the two glass-forming alloys, Ni(80)Si(20) and Ni(75)Si(25), the relation Dη = const is obeyed as the glass transition is approached, indicating a dynamic coupling as predicted by the mode-coupling theory. This coupling is enhanced with increasing Si composition and at 25%, Si spans a wide temperature range through the melting point. The decoupling is found to be related to the distribution of local ordered structure in the melts. The power-law governing the growth of solid-like clusters prior to crystallization creates a dynamic heterogeneity responsible for decoupling.

A molecular dynamics examination of the relationship between self-diffusion and viscosity in liquid metals

NASA Astrophysics Data System (ADS)

Lü, Yongjun; Cheng, Hao; Chen, Min

2012-06-01

The self-diffusion coefficients D and the viscosities η of elemental Ni, Cu, and Ni-Si alloys have been calculated over a wide temperature range by molecular dynamics simulations. For elemental Ni and Cu, Arrhenius-law variations of D and η with temperature dominate. The temperature dependence of Dη can be approximated by a linear relation, whereas the Stokes-Einstein relation is violated. The calculations of D and η are extended to the regions close to the crystallization of Ni95Si5, Ni90Si10, and the glass transitions of Ni80Si20 and Ni75Si25. The results show that both D and η strongly deviate from the Arrhenius law in the vicinity of phase transitions, exhibiting a power-law divergence. We find a decoupling of diffusion and viscous flow just above the crystallization of Ni95Si5 and Ni90Si10. For the two glass-forming alloys, Ni80Si20 and Ni75Si25, the relation Dη = const is obeyed as the glass transition is approached, indicating a dynamic coupling as predicted by the mode-coupling theory. This coupling is enhanced with increasing Si composition and at 25%, Si spans a wide temperature range through the melting point. The decoupling is found to be related to the distribution of local ordered structure in the melts. The power-law governing the growth of solid-like clusters prior to crystallization creates a dynamic heterogeneity responsible for decoupling.

Measurement of elastic precursor decay in pre-heated aluminum films under ultra-fast laser generated shocks

DOE PAGES

Zuanetti, Bryan; McGrane, Shawn David; Bolme, Cynthia Anne; ...

2018-05-18

Here, this article presents results from laser-driven shock compression experiments performed on pre-heated pure aluminum films at temperatures ranging from 23 to 400 °C. The samples were vapor deposited on the surface of a 500 μm thick sapphire substrate and mounted onto a custom holder with an integrated ring-heater to enable variable initial temperature conditions. A chirped pulse amplified laser was used to generate a pulse for both shocking the films and for probing the free surface velocity using Ultrafast Dynamic Ellipsometry. The particle velocity traces measured at the free surface clearly show elastic and plastic wave separation, which wasmore » used to estimate the decay of the elastic precursor amplitude over propagation distances ranging from 0.278 to 4.595 μm. Elastic precursors (which also correspond to dynamic material strength under uniaxial strain) of increasing amplitudes were observed with increasing initial sample temperatures for all propagation distances, which is consistent with expectations for aluminum in a deformation regime where phonon drag limits the mobility of dislocations. The experimental results show peak elastic amplitudes corresponding to axial stresses of over 7.5 GPa; estimates for plastic strain-rates in the samples are of the order 10 9/s. The measured elastic amplitudes at the micron length scales are compared with those at the millimeter length-scales using a two-parameter model and used to correlate the rate sensitivity of the dynamic strength at strain-rates ranging from 10 3 to 10 9/s and elevated temperature conditions. The overall trend, as inferred from the experimental data, indicates that the temperature-strengthening effect decreases with increasing plastic strain-rates.« less

Measurement of elastic precursor decay in pre-heated aluminum films under ultra-fast laser generated shocks

NASA Astrophysics Data System (ADS)

Zuanetti, Bryan; McGrane, Shawn D.; Bolme, Cynthia A.; Prakash, Vikas

2018-05-01

This article presents results from laser-driven shock compression experiments performed on pre-heated pure aluminum films at temperatures ranging from 23 to 400 °C. The samples were vapor deposited on the surface of a 500 μm thick sapphire substrate and mounted onto a custom holder with an integrated ring-heater to enable variable initial temperature conditions. A chirped pulse amplified laser was used to generate a pulse for both shocking the films and for probing the free surface velocity using Ultrafast Dynamic Ellipsometry. The particle velocity traces measured at the free surface clearly show elastic and plastic wave separation, which was used to estimate the decay of the elastic precursor amplitude over propagation distances ranging from 0.278 to 4.595 μm. Elastic precursors (which also correspond to dynamic material strength under uniaxial strain) of increasing amplitudes were observed with increasing initial sample temperatures for all propagation distances, which is consistent with expectations for aluminum in a deformation regime where phonon drag limits the mobility of dislocations. The experimental results show peak elastic amplitudes corresponding to axial stresses of over 7.5 GPa; estimates for plastic strain-rates in the samples are of the order 109/s. The measured elastic amplitudes at the micron length scales are compared with those at the millimeter length-scales using a two-parameter model and used to correlate the rate sensitivity of the dynamic strength at strain-rates ranging from 103 to 109/s and elevated temperature conditions. The overall trend, as inferred from the experimental data, indicates that the temperature-strengthening effect decreases with increasing plastic strain-rates.

Measurement of elastic precursor decay in pre-heated aluminum films under ultra-fast laser generated shocks

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

Zuanetti, Bryan; McGrane, Shawn David; Bolme, Cynthia Anne

Here, this article presents results from laser-driven shock compression experiments performed on pre-heated pure aluminum films at temperatures ranging from 23 to 400 °C. The samples were vapor deposited on the surface of a 500 μm thick sapphire substrate and mounted onto a custom holder with an integrated ring-heater to enable variable initial temperature conditions. A chirped pulse amplified laser was used to generate a pulse for both shocking the films and for probing the free surface velocity using Ultrafast Dynamic Ellipsometry. The particle velocity traces measured at the free surface clearly show elastic and plastic wave separation, which wasmore » used to estimate the decay of the elastic precursor amplitude over propagation distances ranging from 0.278 to 4.595 μm. Elastic precursors (which also correspond to dynamic material strength under uniaxial strain) of increasing amplitudes were observed with increasing initial sample temperatures for all propagation distances, which is consistent with expectations for aluminum in a deformation regime where phonon drag limits the mobility of dislocations. The experimental results show peak elastic amplitudes corresponding to axial stresses of over 7.5 GPa; estimates for plastic strain-rates in the samples are of the order 10 9/s. The measured elastic amplitudes at the micron length scales are compared with those at the millimeter length-scales using a two-parameter model and used to correlate the rate sensitivity of the dynamic strength at strain-rates ranging from 10 3 to 10 9/s and elevated temperature conditions. The overall trend, as inferred from the experimental data, indicates that the temperature-strengthening effect decreases with increasing plastic strain-rates.« less

An 1.4 ppm/°C bandgap voltage reference with automatic curvature-compensation technique

NASA Astrophysics Data System (ADS)

Zhou, Zekun; Yu, Hongming; Shi, Yue; Zhang, Bo

2017-12-01

A high-precision Bandgap voltage reference (BGR) with a novel curvature-compensation scheme is proposed in this paper. The temperature coefficient (TC) can be automatically optimized with a built-in adaptive curvature-compensation technique, which is realized in a digitization control way. Firstly, an exponential curvature compensation method is adopted to reduce the TC in a certain degree, especially in low temperature range. Then, the temperature drift of BGR in higher temperature range can be further minimized by dynamic zero-temperature-coefficient point tracking with temperature changes. With the help of proposed adaptive signal processing, the output voltage of BGR can approximately maintain zero TC in a wider temperature range. Experiment results of the BGR proposed in this paper, which is implemented in 0.35-μm BCD process, illustrate that the TC of 1.4ppm/°C is realized under the power supply voltage of 3.6V and the power supply rejection of the proposed circuit is -67dB.

Factors affecting temperature variation and habitat use in free-ranging diamondback terrapins.

PubMed

Akins, C D; Ruder, C D; Price, S J; Harden, L A; Gibbons, J W; Dorcas, M E

2014-08-01

Measuring the thermal conditions of aquatic reptiles with temperature dataloggers is a cost-effective way to study their behavior and habitat use. Temperature dataloggers are a particularly useful and informative approach to studying organisms such as the estuarine diamondback terrapin (Malaclemys terrapin) that inhabits a dynamic environment often inaccessible to researchers. We used carapace-mounted dataloggers to measure hourly carapace temperature (Tc) of free-ranging terrapins in South Carolina from October 2007 to 2008 to examine the effects of month, sex, creek site, and tide on Tc and to determine the effects of month, sex, and time of day on terrapin basking frequency. Simultaneous measurements of environmental temperatures (Te; shallow mud, deep mud, water) allowed us to make inferences about terrapin microhabitat use. Terrapin Tc differed significantly among months and creek and between sexes. Terrapin microhabitat use also varied monthly, with shallow mud temperature being the best predictor of Tc November-March and water temperature being the best predictor of Tc April-October. Terrapins basked most frequently in spring and fall and males basked more frequently than females. Our study contributes to a fuller understanding of terrapin thermal biology and provides support for using dataloggers to investigate behavior and habitat use of aquatic ectotherms inhabiting dynamic environments. Copyright © 2014 Elsevier Ltd. All rights reserved.

Effect of the temperature, strain rate and microstructure on flow and fracture characteristics of Ti-45Al-2Nb-2Mn+0.8vol.% TiB2 XD alloy

NASA Astrophysics Data System (ADS)

Erice, B.; Pérez-Martín, M. J.; Cendón, D. A.; Gálvez, F.

2012-05-01

A series of quasi-static and dynamic tensile tests at varying temperatures were carried out to determine the mechanical behaviour of Ti-45Al-2Nb-2Mn+0.8vol.% TiB2 XD as-HIPed alloy. The temperature for the tests ranged from room temperature to 850 ∘C. The effect of the temperature on the ultimate tensile strength, as expected, was almost negligible within the selected temperature range. Nevertheless, the plastic flow suffered some softening because of the temperature. This alloy presents a relatively low ductility; thus, a low tensile strain to failure. The dynamic tests were performed in a Split Hopkinson Tension Bar, showing an increase of the ultimate tensile strength due to the strain rate hardening effect. Johnson-Cook constitutive relation was used to model the plastic flow. A post-testing microstructural of the specimens revealed an inhomogeneous structure, consisting of lamellar α2 + γ structure and γ phase equiaxed grains in the centre, and a fully lamellar structure on the rest. The assessment of the duplex-fully lamellar area ratio showed a clear relationship between the microstructure and the fracture behaviour.

Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation.

PubMed

Namsani, Sadanandam; Singh, Jayant K

2016-01-01

The dynamics of dewetting of gold films on graphene surfaces is investigated using molecular dynamics simulation. The effect of temperature (973-1533 K), film diameter (30-40 nm) and film thickness (0.5-3 nm) on the dewetting mechanism, leading to the formation of nanoparticles, is reported. The dewetting behavior for films ≤5 Å is in contrast to the behavior seen for thicker films. The retraction velocity, in the order of ∼300 m s(-1) for a 1 nm film, decreases with an increase in film thickness, whereas it increases with temperature. However at no point do nanoparticles detach from the surface within the temperature range considered in this work. We further investigated the self-assembly behavior of nanoparticles on graphene at different temperatures (673-1073 K). The process of self-assembly of gold nanoparticles is favorable at lower temperatures than at higher temperatures, based on the free-energy landscape analysis. Furthermore, the shape of an assembled structure is found to change from spherical to hexagonal, with a marked propensity towards an icosahedral structure based on the bond-orientational order parameters.

Dislocation dynamics modelling of the ductile-brittle-transition

NASA Astrophysics Data System (ADS)

Hennecke, Thomas; Hähner, Peter

2009-07-01

Many materials like silicon, tungsten or ferritic steels show a transition between high temperature ductile fracture with stable crack grow and high deformation energy absorption and low temperature brittle fracture in an unstable and low deformation mode, the ductile-brittle-transition. Especially in steels, the temperature transition is accompanied by a strong increase of the measured fracture toughness over a certain temperature range and strong scatter in the toughness data in this transition regime. The change in fracture modes is affected by dynamic interactions between dislocations and the inhomogeneous stress fields of notches and small cracks. In the present work a dislocation dynamics model for the ductile-brittle-transition is proposed, which takes those interactions into account. The model can explain an increase with temperature of apparent toughness in the quasi-brittle regime and different levels of scatter in the different temperature regimes. Furthermore it can predict changing failure sites in materials with heterogeneous microstructure. Based on the model, the effects of crack tip blunting, stress state, external strain rate and irradiation-induced changes in the plastic flow properties can be discussed.

Annual temperature variation as a time machine to understand the effects of long-term climate change on a poleward range shift.

PubMed

Crickenberger, Sam; Wethey, David S

2018-05-10

Range shifts due to annual variation in temperature are more tractable than range shifts linked to decadal to century long temperature changes due to climate change, providing natural experiments to determine the mechanisms responsible for driving long-term distributional shifts. In this study we couple physiologically grounded mechanistic models with biogeographic surveys in 2 years with high levels of annual temperature variation to disentangle the drivers of a historical range shift driven by climate change. The distribution of the barnacle Semibalanus balanoides has shifted 350 km poleward in the past half century along the east coast of the United States. Recruits were present throughout the historical range following the 2015 reproductive season, when temperatures were similar to those in the past century, and absent following the 2016 reproductive season when temperatures were warmer than they have been since 1870, the earliest date for temperature records. Our dispersal dependent mechanistic models of reproductive success were highly accurate and predicted patterns of reproduction success documented in field surveys throughout the historical range in 2015 and 2016. Our mechanistic models of reproductive success not only predicted recruitment dynamics near the range edge but also predicted interior range fragmentation in a number of years between 1870 and 2016. All recruits monitored within the historical range following the 2015 colonization died before 2016 suggesting juvenile survival was likely the primary driver of the historical range retraction. However, if 2016 is indicative of future temperatures mechanisms of range limitation will shift and reproductive failure will lead to further range retraction in the future. Mechanistic models are necessary for accurately predicting the effects of climate change on ranges of species. © 2018 John Wiley & Sons Ltd.

Structure, viscoelasticity, and interfacial dynamics of a model polymeric bicontinuous microemulsion

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

Hickey, Robert J.; Gillard, Timothy M.; Irwin, Matthew T.

2016-01-01

We have systematically studied the equilibrium structure and dynamics of a polymeric bicontinuous microemulsion (BμE) composed of poly(cyclohexylethylene) (PCHE), poly(ethylene) (PE), and a volumetrically symmetric PCHE–PE diblock copolymer, using dynamic mechanical spectroscopy, small angle X-ray and neutron scattering, and transmission electron microscopy. The BμE was investigated over an 80 °C temperature range, revealing a structural evolution and a rheological response not previously recognized in such systems. As the temperature is reduced below the point associated with the lamellar-disorder transition at compositions adjacent to the microemulsion channel, the interfacial area per chain of the BμE approaches that of the neat (undiluted)more » lamellar diblock copolymer. With increasing temperature, the diblock-rich interface swells through homopolymer infiltration. Time–temperature-superposed linear dynamic data obtained as a function of frequency show that the viscoelastic response of the BμE is strikingly similar to that of the fluctuating pure diblock copolymer in the disordered state, which we associate with membrane undulations and the breaking and reforming of interfaces. This work provides new insights into the structure and dynamics that characterize thermodynamically stable BμEs in the limits of relatively weak and strong segregation.« less

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics

NASA Astrophysics Data System (ADS)

Corradini, Dario; Coudert, François-Xavier; Vuilleumier, Rodolphe

2016-03-01

We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li2CO3-K2CO3 (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900-1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, we present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture's self-diffusion coefficients, viscosity, and ionic conductivity.

Insight into the Li2CO3-K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics.

PubMed

Corradini, Dario; Coudert, François-Xavier; Vuilleumier, Rodolphe

2016-03-14

We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li2CO3-K2CO3 (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900-1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, we present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture's self-diffusion coefficients, viscosity, and ionic conductivity.

Temperature dependent recombination dynamics in InP/ZnS colloidal nanocrystals

NASA Astrophysics Data System (ADS)

Shirazi, R.; Kopylov, O.; Kovacs, A.; Kardynał, B. E.

2012-08-01

In this letter, we investigate exciton recombination in InP/ZnS core-shell colloidal nanocrystals over a wide temperature range. Over the entire range between room temperature and liquid helium temperature, multi-exponential exciton decay curves are observed and well explained by the presence of bright and dark exciton states, as well as defect states. Two different types of defect are present: one located at the core-shell interface and the other on the surface of the nanocrystal. Based on the temperature dependent contributions of all four states to the total photoluminescence signal, we estimate that the four states are distributed within a 20 meV energy band in nanocrystals that emit at 1.82 eV.

Switching times of nanoscale FePt: Finite size effects on the linear reversal mechanism

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

Ellis, M. O. A.; Chantrell, R. W.

2015-04-20

The linear reversal mechanism in FePt grains ranging from 2.316 nm to 5.404 nm has been simulated using atomistic spin dynamics, parametrized from ab-initio calculations. The Curie temperature and the critical temperature (T{sup *}), at which the linear reversal mechanism occurs, are observed to decrease with system size whilst the temperature window T{sup *}

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.

Thermal coefficients of the methyl groups within ubiquitin

PubMed Central

Sabo, T Michael; Bakhtiari, Davood; Walter, Korvin F A; McFeeters, Robert L; Giller, Karin; Becker, Stefan; Griesinger, Christian; Lee, Donghan

2012-01-01

Physiological processes such as protein folding and molecular recognition are intricately linked to their dynamic signature, which is reflected in their thermal coefficient. In addition, the local conformational entropy is directly related to the degrees of freedom, which each residue possesses within its conformational space. Therefore, the temperature dependence of the local conformational entropy may provide insight into understanding how local dynamics may affect the stability of proteins. Here, we analyze the temperature dependence of internal methyl group dynamics derived from the cross-correlated relaxation between dipolar couplings of two CH bonds within ubiquitin. Spanning a temperature range from 275 to 308 K, internal methyl group dynamics tend to increase with increasing temperature, which translates to a general increase in local conformational entropy. With this data measured over multiple temperatures, the thermal coefficient of the methyl group order parameter, the characteristic thermal coefficient, and the local heat capacity were obtained. By analyzing the distribution of methyl group thermal coefficients within ubiquitin, we found that the N-terminal region has relatively high thermostability. These results indicate that methyl groups contribute quite appreciably to the total heat capacity of ubiquitin through the regulation of local conformational entropy. PMID:22334336

Finite-density transition line for QCD with 695 MeV dynamical fermions

NASA Astrophysics Data System (ADS)

Greensite, Jeff; Höllwieser, Roman

2018-06-01

We apply the relative weights method to SU(3) gauge theory with staggered fermions of mass 695 MeV at a set of temperatures in the range 151 ≤T ≤267 MeV , to obtain an effective Polyakov line action at each temperature. We then apply a mean field method to search for phase transitions in the effective theory at finite densities. The result is a transition line in the plane of temperature and chemical potential, with an end point at high temperature, as expected, but also a second end point at a lower temperature. We cannot rule out the possibilities that a transition line reappears at temperatures lower than the range investigated, or that the second end point is absent for light quarks.

Structure, spectroscopy and dynamics of layered H2O and CO2 ices

USGS Publications Warehouse

,; Plattner, Nuria; Meuwly, Markus

2012-01-01

Molecular dynamics simulations of structural, spectroscopic and dynamical properties of mixed water–carbon dioxide (H2O–CO2) ices are discussed over temperature ranges relevant to atmospheric and astrophysical conditions. The simulations employ multipolar force fields to represent electrostatic interactions which are essential for spectroscopic and dynamical investigations. It is found that at the water/CO2 interface the water surface acts as a template for the CO2 component. The rotational reorientation times in both bulk phases agree well with experimental observations. A pronounced temperature effect on the CO2 reorientation time is observed between 100 K and 200 K. At the interface, water reorientation times are nearly twice as long compared to water in the bulk. The spectroscopy of such ices is rich in the far-infrared region of the spectrum and can be related to translational and rotational modes. Furthermore, spectroscopic signatures mediated across the water/CO2 interface are found in this frequency range (around 440 cm−1). These results will be particularly important for new airborne experiments such as planned for SOFIA.

Evolution of microstructure of Haynes 230 and Inconel 617 under mechanical testing at high temperatures

NASA Astrophysics Data System (ADS)

Hrutkay, Kyle

Haynes 230 and Inconel 617 are austenitic nickel based superalloys, which are candidate structural materials for next generation high temperature nuclear reactors. High temperature deformation behavior of Haynes 230 and Inconel 617 have been investigated at the microstructural level in order to gain a better understanding of mechanical properties. Tensile tests were performed at strain rates ranging from 10-3-10-5 s -1 at room temperature, 600 °C, 800 °C and 950 °C. Subsequent microstructural analysis, including Scanning Electron Microscopy, Transmission Electron Microscopy, Energy-Dispersive X-ray Spectroscopy, and X-Ray Diffraction were used to relate the microstructural evolution at high temperatures to that of room temperature samples. Grain sizes and precipitate morphologies were used to determine high temperature behavior and fracture mechanics. Serrated flow was observed at intermediate and high temperatures as a result of discontinuous slip and dynamic recrystallization. The amplitude of serration increased with a decrease in the strain rate and increase in the temperature. Dynamic strain ageing was responsible for serrations at intermediate temperatures by means of a locking and unlocking phenomenon between dislocations and solute atoms. Dynamic recrystallization nucleated by grain and twin bulging resulting in a refinement of grain size. Existing models found in the literature were discussed to explain both of these phenomena.

The influence of leaf size and shape on leaf thermal dynamics: does theory hold up under natural conditions?

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

Leigh, A.; Sevanto, Sanna Annika; Close, J. D.

Laboratory studies on artificial leaves suggest that leaf thermal dynamics are strongly influenced by the two-dimensional size and shape of leaves and associated boundary layer thickness. Hot environments are therefore said to favour selection for small, narrow or dissected leaves. Empirical evidence from real leaves under field conditions is scant and traditionally based on point measurements that do not capture spatial variation in heat load. Here in this study, we used thermal imagery under field conditions to measure the leaf thermal time constant (τ) in summer and the leaf-to-air temperature difference (ΔT) and temperature range across laminae (T range) duringmore » winter, autumn and summer for 68 Proteaceae species. We investigated the influence of leaf area and margin complexity relative to effective leaf width (w e), the latter being a more direct indicator of boundary layer thickness. Normalized difference of margin complexity had no or weak effects on thermal dynamics, but w e strongly predicted τ and ΔT, whereas leaf area influenced T range. Unlike artificial leaves, however, spatial temperature distribution in large leaves appeared to be governed largely by structural variation. Therefore, we agree that small size, specifically we, has adaptive value in hot environments but not with the idea that thermal regulation is the primary evolutionary driver of leaf dissection.« less

The influence of leaf size and shape on leaf thermal dynamics: does theory hold up under natural conditions?

DOE PAGES

Leigh, A.; Sevanto, Sanna Annika; Close, J. D.; ...

2016-11-05

Laboratory studies on artificial leaves suggest that leaf thermal dynamics are strongly influenced by the two-dimensional size and shape of leaves and associated boundary layer thickness. Hot environments are therefore said to favour selection for small, narrow or dissected leaves. Empirical evidence from real leaves under field conditions is scant and traditionally based on point measurements that do not capture spatial variation in heat load. Here in this study, we used thermal imagery under field conditions to measure the leaf thermal time constant (τ) in summer and the leaf-to-air temperature difference (ΔT) and temperature range across laminae (T range) duringmore » winter, autumn and summer for 68 Proteaceae species. We investigated the influence of leaf area and margin complexity relative to effective leaf width (w e), the latter being a more direct indicator of boundary layer thickness. Normalized difference of margin complexity had no or weak effects on thermal dynamics, but w e strongly predicted τ and ΔT, whereas leaf area influenced T range. Unlike artificial leaves, however, spatial temperature distribution in large leaves appeared to be governed largely by structural variation. Therefore, we agree that small size, specifically we, has adaptive value in hot environments but not with the idea that thermal regulation is the primary evolutionary driver of leaf dissection.« less

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

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

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298–220 K). We interpret this change in terms of the dynamic transition previously discussed using othermore » probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.« less

Decadal Trends and Common Dynamics of the Bio-Optical and Thermal Characteristics of the African Great Lakes

PubMed Central

Loiselle, Steven; Cózar, Andrés; Adgo, Enyew; Ballatore, Thomas; Chavula, Geoffrey; Descy, Jean Pierre; Harper, David M.; Kansiime, Frank; Kimirei, Ismael; Langenberg, Victor; Ma, Ronghua; Sarmento, Hugo; Odada, Eric

2014-01-01

The Great Lakes of East Africa are among the world’s most important freshwater ecosystems. Despite their importance in providing vital resources and ecosystem services, the impact of regional and global environmental drivers on this lacustrine system remains only partially understood. We make a systematic comparison of the dynamics of the bio-optical and thermal properties of thirteen of the largest African lakes between 2002 and 2011. Lake surface temperatures had a positive trend in all Great Lakes outside the latitude of 0° to 8° south, while the dynamics of those lakes within this latitude range were highly sensitive to global inter-annual climate drivers (i.e. El Niño Southern Oscillation). Lake surface temperature dynamics in nearly all lakes were found to be sensitive to the latitudinal position of the Inter Tropical Convergence Zone. Phytoplankton dynamics varied considerably between lakes, with increasing and decreasing trends. Intra-lake differences in both surface temperature and phytoplankton dynamics occurred for many of the larger lakes. This inter-comparison of bio-optical and thermal dynamics provides new insights into the response of these ecosystems to global and regional drivers. PMID:24699528

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering

NASA Astrophysics Data System (ADS)

Yoshida, Koji; Baron, Alfred Q. R.; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-01

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

Structure and collective dynamics of hydrated anti-freeze protein type III from 180 K to 298 K by X-ray diffraction and inelastic X-ray scattering.

PubMed

Yoshida, Koji; Baron, Alfred Q R; Uchiyama, Hiroshi; Tsutsui, Satoshi; Yamaguchi, Toshio

2016-04-07

We investigated hydrated antifreeze protein type III (AFP III) powder with a hydration level h (=mass of water/mass of protein) of 0.4 in the temperature range between 180 K and 298 K using X-ray diffraction and inelastic X-ray scattering (IXS). The X-ray diffraction data showed smooth, largely monotonic changes between 180 K and 298 K without freezing water. Meanwhile, the collective dynamics observed by IXS showed a strong change in the sound velocity at 180 K, after being largely temperature independent at higher temperatures (298-220 K). We interpret this change in terms of the dynamic transition previously discussed using other probes including THz IR absorption spectroscopy and incoherent elastic and quasi-elastic neutron scattering. This finding suggests that the dynamic transition of hydrated proteins is observable on the subpicosecond time scale as well as nano- and pico-second scales, both in collective dynamics from IXS and single particle dynamics from neutron scattering. Moreover, it is most likely that the dynamic transition of hydrated AFP III is not directly correlated with its hydration structure.

Nonlinear temperature effects on multifractal complexity of metabolic rate of mice

PubMed Central

Bogdanovich, Jose M.; Bozinovic, Francisco

2016-01-01

Complex physiological dynamics have been argued to be a signature of healthy physiological function. Here we test whether the complexity of metabolic rate fluctuations in small endotherms decreases with lower environmental temperatures. To do so, we examine the multifractal temporal scaling properties of the rate of change in oxygen consumption r(VO2), in the laboratory mouse Mus musculus, assessing their long range correlation properties across seven different environmental temperatures, ranging from 0 °C to 30 °C. To do so, we applied multifractal detrended fluctuation analysis (MF-DFA), finding that r(VO2) fluctuations show two scaling regimes. For small time scales below the crossover time (approximately 102 s), either monofractal or weak multifractal dynamics are observed depending on whether Ta < 15 °C or Ta > 15 °C respectively. For larger time scales, r(VO2) fluctuations are characterized by an asymptotic scaling exponent that indicates multifractal anti-persistent or uncorrelated dynamics. For both scaling regimes, a generalization of the multiplicative cascade model provides very good fits for the Renyi exponents τ(q), showing that the infinite number of exponents h(q) can be described by only two independent parameters, a and b. We also show that the long-range correlation structure of r(VO2) time series differs from randomly shuffled series, and may not be explained as an artifact of stochastic sampling of a linear frequency spectrum. These results show that metabolic rate dynamics in a well studied micro-endotherm are consistent with a highly non-linear feedback control system. PMID:27781179

Nonlinear temperature effects on multifractal complexity of metabolic rate of mice.

PubMed

Labra, Fabio A; Bogdanovich, Jose M; Bozinovic, Francisco

2016-01-01

Complex physiological dynamics have been argued to be a signature of healthy physiological function. Here we test whether the complexity of metabolic rate fluctuations in small endotherms decreases with lower environmental temperatures. To do so, we examine the multifractal temporal scaling properties of the rate of change in oxygen consumption r ( VO 2 ), in the laboratory mouse Mus musculus , assessing their long range correlation properties across seven different environmental temperatures, ranging from 0 °C to 30 °C. To do so, we applied multifractal detrended fluctuation analysis (MF-DFA), finding that r(VO 2 ) fluctuations show two scaling regimes. For small time scales below the crossover time (approximately 10 2 s), either monofractal or weak multifractal dynamics are observed depending on whether T a < 15 °C or T a > 15 °C respectively. For larger time scales, r(VO 2 ) fluctuations are characterized by an asymptotic scaling exponent that indicates multifractal anti-persistent or uncorrelated dynamics. For both scaling regimes, a generalization of the multiplicative cascade model provides very good fits for the Renyi exponents τ ( q ), showing that the infinite number of exponents h(q) can be described by only two independent parameters, a and b . We also show that the long-range correlation structure of r(VO 2 ) time series differs from randomly shuffled series, and may not be explained as an artifact of stochastic sampling of a linear frequency spectrum. These results show that metabolic rate dynamics in a well studied micro-endotherm are consistent with a highly non-linear feedback control system.

A numerical and experimental study of temperature effects on deformation behavior of carbon steels at high strain rates

NASA Astrophysics Data System (ADS)

Pouya, M.; Winter, S.; Fritsch, S.; F-X Wagner, M.

2017-03-01

Both in research and in the light of industrial applications, there is a growing interest in methods to characterize the mechanical behavior of materials at high strain rates. This is particularly true for steels (the most important structural materials), where often the strain rate-dependent material behavior also needs to be characterized in a wide temperature range. In this study, we use the Finite Element Method (FEM), first, to model the compressive deformation behavior of carbon steels under quasi-static loading conditions. The results are then compared to experimental data (for a simple C75 steel) at room temperature, and up to testing temperatures of 1000 °C. Second, an explicit FEM model that captures wave propagation phenomena during dynamic loading is developed to closely reflect the complex loading conditions in a Split-Hopkinson Pressure Bar (SHPB) - an experimental setup that allows loading of compression samples with strain rates up to 104 s-1 The dynamic simulations provide a useful basis for an accurate analysis of dynamically measured experimental data, which considers reflected elastic waves. By combining numerical and experimental investigations, we derive material parameters that capture the strain rate- and temperature-dependent behavior of the C75 steel from room temperature to 1000 °C, and from quasi-static to dynamic loading.

Seasonal dynamics of VLF signals amplitude Novosibirsk radio station and mesopause region temperature in 2009-2015

NASA Astrophysics Data System (ADS)

Kozlov, V. I.; Korsakov, A. A.; Ammosov, P. P.; Ammosova, A. M.; Gavrilyeva, G. A.; Koltovskoi, I. I.

2017-11-01

Dynamics of seasonal variations in the amplitude of the VLF radio signal received in Yakutsk from the navigation station near Novosibirsk and the radiation intensity in the wavelength range from 835 to 853 nm, where the P-branches of the OH band (6-2) are located, is present. The radiation variations give information about mesopause region measured at the Maimaga station (130 km from Yakutsk). Observation period from 2009 to 2015 covers period with minimum and maximum solar activity (solar flux F10.7). In the seasonal dynamics of the VLF amplitude signals and the mesopause temperature are observed annual, semiannual and third-annual variations, increasing during nighttime for VLF signals. The mesopause temperature and the VLF signal increase with increasing solar flux F10.7 in winter.

Quantum statistical effects in the mass transport of interstitial solutes in a crystalline solid

NASA Astrophysics Data System (ADS)

Woo, C. H.; Wen, Haohua

2017-09-01

The impact of quantum statistics on the many-body dynamics of a crystalline solid at finite temperatures containing an interstitial solute atom (ISA) is investigated. The Mori-Zwanzig theory allows the many-body dynamics of the crystal to be formulated and solved analytically within a pseudo-one-particle approach using the Langevin equation with a quantum fluctuation-dissipation relation (FDR) based on the Debye model. At the same time, the many-body dynamics is also directly solved numerically via the molecular dynamics approach with a Langevin heat bath based on the quantum FDR. Both the analytical and numerical results consistently show that below the Debye temperature of the host lattice, quantum statistics significantly impacts the ISA transport properties, resulting in major departures from both the Arrhenius law of diffusion and the Einstein-Smoluchowski relation between the mobility and diffusivity. Indeed, we found that below one-third of the Debye temperature, effects of vibrations on the quantum mobility and diffusivity are both orders-of-magnitude larger and practically temperature independent. We have shown that both effects have their physical origin in the athermal lattice vibrations derived from the phonon ground state. The foregoing theory is tested in quantum molecular dynamics calculation of mobility and diffusivity of interstitial helium in bcc W. In this case, the Arrhenius law is only valid in a narrow range between ˜300 and ˜700 K. The diffusivity becomes temperature independent on the low-temperature side while increasing linearly with temperature on the high-temperature side.

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.

Inertial Range Dynamics in Boussinesq Turbulence

NASA Technical Reports Server (NTRS)

Rubinstein, Robert

1996-01-01

L'vov and Falkovich have shown that the dimensionally possible inertial range scaling laws for Boussinesq turbulence, Kolmogorov and Bolgiano scaling, describe steady states with constant flux of kinetic energy and of entropy respectively. These scaling laws are treated as similarity solutions of the direct interaction approximation for Boussinesq turbulence. The Kolmogorov scaling solution corresponds to a weak perturbation by gravity of a state in which the temperature is a passive scalar but in which a source of temperature fluctuations exists. Using standard inertial range balances, the renormalized viscosity and conductivity, turbulent Prandtl number, and spectral scaling law constants are computed for Bolgiano scaling.

Evidence for thermally assisted threshold switching behavior in nanoscale phase-change memory cells

NASA Astrophysics Data System (ADS)

Le Gallo, Manuel; Athmanathan, Aravinthan; Krebs, Daniel; Sebastian, Abu

2016-01-01

In spite of decades of research, the details of electrical transport in phase-change materials are still debated. In particular, the so-called threshold switching phenomenon that allows the current density to increase steeply when a sufficiently high voltage is applied is still not well understood, even though there is wide consensus that threshold switching is solely of electronic origin. However, the high thermal efficiency and fast thermal dynamics associated with nanoscale phase-change memory (PCM) devices motivate us to reassess a thermally assisted threshold switching mechanism, at least in these devices. The time/temperature dependence of the threshold switching voltage and current in doped Ge2Sb2Te5 nanoscale PCM cells was measured over 6 decades in time at temperatures ranging from 40 °C to 160 °C. We observe a nearly constant threshold switching power across this wide range of operating conditions. We also measured the transient dynamics associated with threshold switching as a function of the applied voltage. By using a field- and temperature-dependent description of the electrical transport combined with a thermal feedback, quantitative agreement with experimental data of the threshold switching dynamics was obtained using realistic physical parameters.

Atomic structure and transport properties of Cu50Zr45Al5 metallic liquids and glasses: Molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zhang, Y.; Mattern, N.; Eckert, J.

2011-11-01

We have simulated the atomic structure and the transport properties of Cu50Zr45Al5 metallic liquids and glasses within a wide cooling temperature range from 2000 to 300 K, using molecular dynamics simulations. High fractions of Cu- and Al-centered full icosahedra and Zr-centered icosahedra-like clusters have been detected in both supercooled liquids and glasses. The heat capacity and linear thermal expansion coefficients of both liquids and glasses are also calculated, which have not been reported for this off-eutectic composition previously. The critical temperature (Tc) of Cu50Zr45Al5 liquids is determined to be 874.7 K by investigating the self-diffusivity using the mode coupling theory. A dynamics cross-over is detected in the vicinity of Tc, which can be reflected by different diffusion mechanisms and a remarkable deviation from the Einstein-Stokes relation. The results further suggest a fragile to strong transition of Cu50Zr45Al5 liquids between 1500 K and 1300 K upon cooling, which may result from a drastic increase of stable clusters within this temperature range.

Stage-specific development of Sparganothis sulfureana (Lepidoptera: Tortricidae)

USDA-ARS?s Scientific Manuscript database

Sparganothis fruitworm (SFW) is one of the most serious pests of cranberries. SFW larval growth rates were measured over a wide range of controlled temperatures (44-101°F). Growth rates were then plotted against temperature and a model was fit to the dynamic. From this model, we were able to determi...

Fiber-Optic/Photoelastic Flow Sensors

NASA Technical Reports Server (NTRS)

Wesson, Laurence N.; Cabato, Nellie L.; Brooks, Edward F.

1995-01-01

Simple, rugged, lightweight transducers detect periodic vortices. Fiber-optic-coupled transducers developed to measure flows over wide dynamic ranges and over wide temperature ranges in severe environments. Used to measure flows of fuel in advanced aircraft engines. Feasibility of sensors demonstrated in tests of prototype sensor in water flowing at various temperatures and speeds. Particularly attractive for aircraft applications because optical fibers compact and make possible transmission of sensor signals at high rates with immunity from electromagnetic interference at suboptical frequencies. Sensors utilize optical-to-optical conversion via photoelastic effect.

Dynamic Heat Generation Modeling and Thermal Management of Electromechanical Actuators

DTIC Science & Technology

2012-07-01

PCM Module In situations where the heat load is high and the convection heat transfer is ineffective (such as in an aircraft bay with near stagnant...excess thermal energy in the PCM , we should choose a PCM with a melting temperature range below 150oC and a high latent heat of fusion. In this...chapter, we select Erythritol as the PCM [21]. This PCM has a high latent heat (340 kJ/kg) and suitable phase change temperature range (~120oC). The

Quasi-Elastic Neutron Scattering Studies of the Slow Dynamics of Supercooled and Glassy Aspirin

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

Zhang, Yang; Tyagi, M.; Mamontov, Eugene

Aspirin, also known as acetylsalicylic acid (ASA), is not only a wonderful drug, but also a good glass former. Therefore, it serves as an important molecular system to study the near-arrest and arrested phenomena. In this paper, a high-resolution quasi-elastic neutron scattering (QENS) technique is used to investigate the slow dynamics of supercooled liquid and glassy aspirin from 410 K down to 350 K. The measured QENS spectra can be analyzed with a stretched exponential model. We find that (i) the stretched exponent (Q) is independent of the wave vector transfer Q in the measured Q-range, and (ii) the structuralmore » relaxation time (Q) follows a power law dependence on Q. Consequently, the Q-independent structural relaxation time 0 can be extracted for each temperature to characterize the slow dynamics of aspirin. The temperature dependence of 0 can be fitted with the mode coupling power law, the Vogel-Fulcher-Tammann equation and a universal equation for fragile glass forming liquids recently proposed by M. Tokuyama in the measured temperature range. The calculated dynamic response function T(Q,t) using the experimentally determined self-intermediate scattering function of the hydrogen atoms of aspirin shows a direct evidence of the enhanced dynamic fluctuations as the aspirin is increasingly supercooled, in agreement with the fixed-time mean squared displacement x2 and non-Gaussian parameter 2 extracted from the elastic scattering.« less

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

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

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations

DOE PAGES

Pham, Tuan Anh; Ogitsu, Tadashi; Lau, Edmond Y.; ...

2016-10-17

Establishing an accurate and predictive computational framework for the description of complex aqueous solutions is an ongoing challenge for density functional theory based first-principles molecular dynamics (FPMD) simulations. In this context, important advances have been made in recent years, including the development of sophisticated exchange-correlation functionals. On the other hand, simulations based on simple generalized gradient approximation (GGA) functionals remain an active field, particularly in the study of complex aqueous solutions due to a good balance between the accuracy, computational expense, and the applicability to a wide range of systems. In such simulations we often perform them at elevated temperaturesmore » to artificially “correct” for GGA inaccuracies in the description of liquid water; however, a detailed understanding of how the choice of temperature affects the structure and dynamics of other components, such as solvated ions, is largely unknown. In order to address this question, we carried out a series of FPMD simulations at temperatures ranging from 300 to 460 K for liquid water and three representative aqueous solutions containing solvated Na +, K +, and Cl - ions. We show that simulations at 390–400 K with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional yield water structure and dynamics in good agreement with experiments at ambient conditions. Simultaneously, this computational setup provides ion solvation structures and ion effects on water dynamics consistent with experiments. These results suggest that an elevated temperature around 390–400 K with the PBE functional can be used for the description of structural and dynamical properties of liquid water and complex solutions with solvated ions at ambient conditions.« less

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States.

PubMed

De Nardis, Jacopo; Panfil, Miłosz

2018-05-25

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

Edge Singularities and Quasilong-Range Order in Nonequilibrium Steady States

NASA Astrophysics Data System (ADS)

De Nardis, Jacopo; Panfil, Miłosz

2018-05-01

The singularities of the dynamical response function are one of the most remarkable effects in many-body interacting systems. However in one dimension these divergences only exist strictly at zero temperature, making their observation very difficult in most cold atomic experimental settings. Moreover the presence of a finite temperature destroys another feature of one-dimensional quantum liquids: the real space quasilong-range order in which the spatial correlation functions exhibit power-law decay. We consider a nonequilibrium protocol where two interacting Bose gases are prepared either at different temperatures or chemical potentials and then joined. We show that the nonequilibrium steady state emerging at large times around the junction displays edge singularities in the response function and quasilong-range order.

High dynamic range emission measurements of shocked energetic materials: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

NASA Astrophysics Data System (ADS)

Bassett, Will P.; Dlott, Dana D.

2016-06-01

A new emission apparatus with high time resolution and high dynamic range was used to study shock-induced ignition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in the form of ultrafine powder (4 ± 3 μm particle size), over a range of impact velocities (0.8-4.3 km s-1) and impact durations (2.5-16 ns). A graybody model was used to extract graybody emissivities and time-dependent temperatures from a few ns to 100 μs. The emission transients consisted of three parts: a 6700 K nanosecond burst during the shocks, a 4000-4500 K temperature spike near 0.3 μs followed by a ˜3300 K tail extending out to ˜100 μs. These temperatures varied remarkably little with impact velocity and duration, while the emission intensities and emissivities changed by over an order of magnitude. The emissivity changes were interpreted with a hot spot model, where hot spot temperatures reached a maximum of 6700 K and the hot spot volume fractions increased from 5% to 100% as impact velocity increased from 1 to 3 km s-1. Changing shock durations in the 2.5-16 ns range had noticeable effects on the microsecond emission. The 0.3 μs temperature spike was much smaller or absent with 2.5 ns shocks, but prominent with longer durations. An explanation for these effects was put forth that invoked the formation of carbon-rich clusters during the shock. In this view, cluster formation was minimal with 2.5 ns shocks, but longer-duration shocks produced increasingly larger clusters, and the 0.3 μs temperature spikes represented cluster ignition.

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

Mokshin, A. V., E-mail: anatolii.mokshin@mail.ru; Khusnutdinoff, R. M., E-mail: khrm@mail.ru; Novikov, A. G.

The features of the microscopic structure, as well as one-particle and collective dynamics of liquid gallium in the temperature range from T = 313 to 1273 K, are studied on the p = 1.0 atm isobar. Detailed analysis of the data on diffraction of neutrons and X-rays, as well as the results of atomic dynamics simulation, lead to some conclusions about the structure. In particular, for preset conditions, gallium is in the equilibrium liquid phase showing no features of any stable local crystalline clusters. The pronounced asymmetry of the principle peak of the static structure factor and the characteristic “shoulder”more » in its right-hand part appearing at temperatures close to the melting point, which are clearly observed in the diffraction data, are due to the fact that the arrangement of the nearest neighbors of an arbitrary atom in the system is estimated statistically from the range of correlation length values and not by a single value as in the case of simple liquids. Compactly located dimers with a very short bond make a significant contribution to the statistics of nearest neighbors. The temperature dependence of the self-diffusion coefficient calculated from atomic dynamics simulation agrees well with the results obtained from experimental spectra of the incoherent scattering function. Interpolation of the temperature dependence of the self-diffusion coefficient on a logarithmic scale reveals two linear regions with a transition temperature of about 600 K. The spectra of the dynamic structure factor and spectral densities of the local current calculated by simulating the atomic dynamics indicate the existence of acoustic vibrations with longitudinal and transverse polarizations in liquid gallium, which is confirmed by experimental data on inelastic scattering of neutrons and X-rays. It is found that the vibrational density of states is completely reproduced by the generalized Debye model, which makes it possible to decompose the total vibrational motion into individual contributions associated with the formation of acoustic waves with longitudinal and transverse polarizations. Comparison of the heights of the low-frequency component and of the high-frequency peak in the spectral density of vibrational states also indicates a temperature of T ≈ 600 K, at which the diffusion type of one-particle dynamics changes to the vibrational type upon a decrease in temperature. It is demonstrated that the modified Einstein–Stokes relation can be derived using the generalized Debye model.« less

Deciphering the Environmental Impacts on Rice Quality for Different Rice Cultivated Areas.

PubMed

Li, Xiukun; Wu, Lian; Geng, Xin; Xia, Xiuhong; Wang, Xuhong; Xu, Zhengjin; Xu, Quan

2018-01-19

Rice (Oryza sativa L.) is cultivated in a wide range of climatic conditions, and is one of mankind's major staple foods. The interaction of environmental factors with genotype effects major agronomic traits such as yield, quality, and resistance in rice. However, studies on the environmental factors affecting agronomic traits are often difficult to conduct because most environmental factors are dynamic and constantly changing. A series of recombinant inbred lines (RILs) derived from an indica/japonica cross were planted into four typical rice cultivated areas arranging from latitude N22° to N42°. The environmental data from the heading to mature (45 days) stages were recorded for each RIL in the four areas. We determined that light, temperature, and humidity significantly affected the milling quality and cooking quality overall the four areas. Within each area, these environmental factors mainly affected the head rice ratio, grain length, alkali consumption, and amylose and protein content. Moreover, the effect of these environmental factors dynamically changed from heading to mature stage. Compared to light and humidity, temperature was more stable and predictable, and night temperature showed a stronger correlation efficiency to cooking quality than day temperature, and the daily temperature range had contrary effects compared to day and night temperature on grain quality. The present study evaluated the critical phase during the grain filling stage by calculating the dynamic changes of correlation efficiency between the quality traits and climate parameters. Our findings suggest that the sowing date could be adjusted to improve rice quality so as to adjust for environmental changes.

Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels.

PubMed

Tahat, Amani; Martí, Jordi

2016-07-01

Microscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed inside hydrophobic graphene slabs at the nanometric scale (with interplate distances between 3.1 and 0.7 nm wide) have been analyzed by means of molecular dynamics simulations. Water-proton and carbon-proton forces were modeled with a multistate empirical valence bond method. Densities between 0.07 and 0.02 Å(-3) have been considered. As a general trend, we observed a competition between effects of confinement and temperature on structure and dynamical properties of the lone proton. Confinement has strong influence on the local structure of the proton, whereas the main effect of temperature on proton properties is observed on its dynamics, with significant variation of proton transfer rates, proton diffusion coefficients, and characteristic frequencies of vibrational motions. Proton transfer is an activated process with energy barriers between 1 and 10 kJ/mol for both proton transfer and diffusion, depending of the temperature range considered and also on the interplate distance. Arrhenius-like behavior of the transfer rates and of proton diffusion are clearly observed for states above 100 K. Spectral densities of proton species indicated that in all states Zundel-like and Eigen-like complexes survive at some extent. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Screening variability and change of soil moisture under wide-ranging climate conditions: Snow dynamics effects.

PubMed

Verrot, Lucile; Destouni, Georgia

2015-01-01

Soil moisture influences and is influenced by water, climate, and ecosystem conditions, affecting associated ecosystem services in the landscape. This paper couples snow storage-melting dynamics with an analytical modeling approach to screening basin-scale, long-term soil moisture variability and change in a changing climate. This coupling enables assessment of both spatial differences and temporal changes across a wide range of hydro-climatic conditions. Model application is exemplified for two major Swedish hydrological basins, Norrström and Piteälven. These are located along a steep temperature gradient and have experienced different hydro-climatic changes over the time period of study, 1950-2009. Spatially, average intra-annual variability of soil moisture differs considerably between the basins due to their temperature-related differences in snow dynamics. With regard to temporal change, the long-term average state and intra-annual variability of soil moisture have not changed much, while inter-annual variability has changed considerably in response to hydro-climatic changes experienced so far in each basin.

Study of factors influencing the mechanical properties of polyurethane foams under dynamic compression

NASA Astrophysics Data System (ADS)

Linul, E.; Marsavina, L.; Voiconi, T.; Sadowski, T.

2013-07-01

Effect of density, loading rate, material orientation and temperature on dynamic compression behavior of rigid polyurethane foams are investigated in this paper. These parameters have a very important role, taking into account that foams are used as packing materials or dampers which require high energy impact absorption. The experimental study was carried out on closed-cell rigid polyurethane (PUR) foam specimens of different densities (100, 160 respectively 300 kg/m3), having a cubic shape. The specimens were subjected to uniaxial dynamic compression with loading rate in range of 1.37-3.25 m/s, using four different temperatures (20, 60, 90, 110°C) and two loading planes (direction (3) - rise direction and direction (2) - in plane). Experimental results show that Young's modulus, yield stress and plateau stress values increases with increasing density. One of the most significant effects of mechanical properties in dynamic compression of rigid PUR foams is the density, but also the loading speed, material orientation and temperature influences the behavior in compression

Pulsating gliding transition in the dynamics of levitating liquid nitrogen droplets

NASA Astrophysics Data System (ADS)

Snezhko, Alexey; Ben Jacob, Eshel; Aranson, Igor S.

2008-04-01

Hot surfaces can cause levitation of small liquid droplets if the temperature is kept above the Leidenfrost point (220 °C for water) due to the pressure formed because of rapid evaporation. Here, we demonstrate a new class of pulsating-gliding dynamic transitions in a special setting of the Leidenfrost effect at room temperatures and above a viscous fluid for droplets of liquid nitrogen. A whole range of highly dynamic patterns unfolds when droplets of liquid nitrogen are poured on the surface of another, more viscous liquid at room temperature. We also discovered that the levitating droplets induce vortex motion in the supporting viscous liquid. Depending on the viscosity of the supporting liquid, the nitrogen droplets either adopt an oscillating (pulsating) star-like shape with different azimuthal symmetries (from 2-9 petals) or glide on the surface with random trajectories. Thus, by varying the viscosity of the supporting liquid, we achieve controlled morphology and dynamics of Leidenfrost droplets.

Temperature dependence in magnetic particle imaging

NASA Astrophysics Data System (ADS)

Wells, James; Paysen, Hendrik; Kosch, Olaf; Trahms, Lutz; Wiekhorst, Frank

2018-05-01

Experimental results are presented demonstrating how temperature can influence the dynamics of magnetic nanoparticles (MNPs) in liquid suspension, when exposed to alternating magnetic fields in the kilohertz frequency range. The measurements used to probe the nanoparticle systems are directly linked to both the emerging biomedical technique of magnetic particle imaging (MPI), and to the recently proposed concept of remote nanoscale thermometry using MNPs under AC field excitation. Here, we report measurements on three common types of MNPs, two of which are currently leading candidates for use as tracers in MPI. Using highly-sensitive magnetic particle spectroscopy (MPS), we demonstrate significant and divergent thermal dependences in several key measures used in the evaluation of MNP dynamics for use in MPI and other applications. The temperature range studied was between 296 and 318 Kelvin, making our findings of particular importance for MPI and other biomedical technologies. Furthermore, we report the detection of the same temperature dependences in measurements conducted using the detection coils within an operational preclinical MPI scanner. This clearly shows the importance of considering temperature during MPI development, and the potential for temperature-resolved MPI using this system. We propose possible physical explanations for the differences in the behaviors observed between the different particle types, and discuss our results in terms of the opportunities and concerns they raise for MPI and other MNP based technologies.

Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

PubMed

Tachikawa, Hiroto; Shimizu, Akira

2005-07-14

Diffusion processes of the Li+ ion on a model surface of amorphous carbon (Li+C96H24 system) have been investigated by means of the direct molecular orbital (MO) dynamics method at the semiempirical AM1 level. The total energy and energy gradient on the full-dimensional AM1 potential energy surface were calculated at each time step in the dynamics calculation. The optimized structure, where Li+ is located in the center of the cluster, was used as the initial structure at time zero. The dynamics calculation was carried out in the temperature range 100-1000 K. The calculations showed that the Li+ ion vibrates around the equilibrium point below 200 K, while the Li+ ion moves on the surface above 250 K. At intermediate temperatures (300 K < T < 400 K), the ion moves on the surface and falls in the edge regions of the cluster. At higher temperatures (600 K < T), the Li+ ion transfers freely on the surface and edge regions. The diffusion pathway of the Li+ ion was discussed on the basis of theoretical results.

Six Month In Situ High-Resolution Carbonate Chemistry and Temperature Study on a Coral Reef Flat Reveals Asynchronous pH and Temperature Anomalies.

PubMed

Kline, David I; Teneva, Lida; Hauri, Claudine; Schneider, Kenneth; Miard, Thomas; Chai, Aaron; Marker, Malcolm; Dunbar, Rob; Caldeira, Ken; Lazar, Boaz; Rivlin, Tanya; Mitchell, Brian Gregory; Dove, Sophie; Hoegh-Guldberg, Ove

2015-01-01

Understanding the temporal dynamics of present thermal and pH exposure on coral reefs is crucial for elucidating reef response to future global change. Diel ranges in temperature and carbonate chemistry parameters coupled with seasonal changes in the mean conditions define periods during the year when a reef habitat is exposed to anomalous thermal and/or pH exposure. Anomalous conditions are defined as values that exceed an empirically estimated threshold for each variable. We present a 200-day time series from June through December 2010 of carbonate chemistry and environmental parameters measured on the Heron Island reef flat. These data reveal that aragonite saturation state, pH, and pCO2 were primarily modulated by biologically-driven changes in dissolved organic carbon (DIC) and total alkalinity (TA), rather than salinity and temperature. The largest diel temperature ranges occurred in austral spring, in October (1.5 - 6.6°C) and lowest diel ranges (0.9 - 3.2°C) were observed in July, at the peak of winter. We observed large diel total pH variability, with a maximum range of 7.7 - 8.5 total pH units, with minimum diel average pH values occurring during spring and maximum during fall. As with many other reefs, the nighttime pH minima on the reef flat were far lower than pH values predicted for the open ocean by 2100. DIC and TA both increased from June (end of Fall) to December (end of Spring). Using this high-resolution dataset, we developed exposure metrics of pH and temperature individually for intensity, duration, and severity of low pH and high temperature events, as well as a combined metric. Periods of anomalous temperature and pH exposure were asynchronous on the Heron Island reef flat, which underlines the importance of understanding the dynamics of co-occurrence of multiple stressors on coastal ecosystems.

Six Month In Situ High-Resolution Carbonate Chemistry and Temperature Study on a Coral Reef Flat Reveals Asynchronous pH and Temperature Anomalies

PubMed Central

Kline, David I.; Teneva, Lida; Hauri, Claudine; Schneider, Kenneth; Miard, Thomas; Chai, Aaron; Marker, Malcolm; Dunbar, Rob; Caldeira, Ken; Lazar, Boaz; Rivlin, Tanya; Mitchell, Brian Gregory; Dove, Sophie; Hoegh-Guldberg, Ove

2015-01-01

Understanding the temporal dynamics of present thermal and pH exposure on coral reefs is crucial for elucidating reef response to future global change. Diel ranges in temperature and carbonate chemistry parameters coupled with seasonal changes in the mean conditions define periods during the year when a reef habitat is exposed to anomalous thermal and/or pH exposure. Anomalous conditions are defined as values that exceed an empirically estimated threshold for each variable. We present a 200-day time series from June through December 2010 of carbonate chemistry and environmental parameters measured on the Heron Island reef flat. These data reveal that aragonite saturation state, pH, and pCO2 were primarily modulated by biologically-driven changes in dissolved organic carbon (DIC) and total alkalinity (TA), rather than salinity and temperature. The largest diel temperature ranges occurred in austral spring, in October (1.5 – 6.6°C) and lowest diel ranges (0.9 – 3.2°C) were observed in July, at the peak of winter. We observed large diel total pH variability, with a maximum range of 7.7 – 8.5 total pH units, with minimum diel average pH values occurring during spring and maximum during fall. As with many other reefs, the nighttime pH minima on the reef flat were far lower than pH values predicted for the open ocean by 2100. DIC and TA both increased from June (end of Fall) to December (end of Spring). Using this high-resolution dataset, we developed exposure metrics of pH and temperature individually for intensity, duration, and severity of low pH and high temperature events, as well as a combined metric. Periods of anomalous temperature and pH exposure were asynchronous on the Heron Island reef flat, which underlines the importance of understanding the dynamics of co-occurrence of multiple stressors on coastal ecosystems. PMID:26039687

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

Glynos, Emmanouil; Johnson, Kyle J.; Frieberg, Bradley

Here, the surface relaxation dynamics of supported star-shaped polymer thin films are shown to be slower than the bulk, persisting up to temperatures at least 50 degrees above the bulk glass transition temperature Tmore » $$bulk\\atop{g}$$. This behavior, exhibited by star-shaped polystyrenes (SPSs) with functionality f = 8 arms and molecular weights per arm M arm < M e (M e is the entanglement molecular weight), is shown by molecular dynamics simulations to be associated with a preferential localization of these macromolecules at the free surface. This new phenomenon is in notable contrast to that of linear chain polymer thin film systems where the surface relaxations are enhanced in relation to the bulk; this enhancement persists only for a limited temperature range above the bulk T$$bulk\\atop{g}$$. Finally, evidence of the slow surface dynamics, compared to the bulk, for temperatures well above T g and at length and time scales not associated with the glass transition has not previously been reported for polymers.« less

Observations of Dynamic Strain Aging in Polycrystalline NiAl

NASA Technical Reports Server (NTRS)

Weaver, M. L.; Noebe, R. D.; Kaufman, M. J.

1996-01-01

Dynamic strain aging has been investigated at temperatures between 77 and 1100 K in eight polycrystalline NiAl alloys. The 0.2% offset yield stress and work hardening rates for these alloys generally decreased with increasing temperature. However, local plateaus or maxima were observed in conventional purity and carbon doped alloys at intermediate temperatures (600-900 K). This anomalous behavior was not observed in low interstitial high-purity, nitrogen doped, or in titanium doped materials. Low or negative strain rate sensitivities (SRS) were also observed in all eight alloys in this intermediate temperature range. Coincident with the occurrence of negative SRS was the occurrence of serrated flow in conventional purity alloys containing high concentrations of Si in addition to C. These phenomena have been attributed to dynamic strain aging (DSA). Chemical analysis of the alloys used in this study suggests that the main species causing strain aging in polycrystalline NiAl is C but indicate that residual Si impurities can enhance the strain aging effect.

Free Surface Relaxations of Star-Shaped Polymer Films

DOE PAGES

Glynos, Emmanouil; Johnson, Kyle J.; Frieberg, Bradley; ...

2017-11-28

Here, the surface relaxation dynamics of supported star-shaped polymer thin films are shown to be slower than the bulk, persisting up to temperatures at least 50 degrees above the bulk glass transition temperature Tmore » $$bulk\\atop{g}$$. This behavior, exhibited by star-shaped polystyrenes (SPSs) with functionality f = 8 arms and molecular weights per arm M arm < M e (M e is the entanglement molecular weight), is shown by molecular dynamics simulations to be associated with a preferential localization of these macromolecules at the free surface. This new phenomenon is in notable contrast to that of linear chain polymer thin film systems where the surface relaxations are enhanced in relation to the bulk; this enhancement persists only for a limited temperature range above the bulk T$$bulk\\atop{g}$$. Finally, evidence of the slow surface dynamics, compared to the bulk, for temperatures well above T g and at length and time scales not associated with the glass transition has not previously been reported for polymers.« less

Ultrasonic Study of Dislocation Dynamics in Lithium -

NASA Astrophysics Data System (ADS)

Han, Myeong-Deok

1987-09-01

Experimental studies of dislocation dynamics in LiF single crystals, using ultrasonic techniques combined with dynamic loading, were performed to investigate the time evolution of the plastic deformation process under a short stress pulse at room temperature, and the temperature dependence of the dislocation damping mechanism in the temperature range 25 - 300(DEGREES)K. From the former, the time dependence of the ultrasonic attenuation was understood as resulting from dislocation multiplication followed by the evolution of mobile dislocations to immobile ones under large stress. From the latter, the temperature dependence of the ultrasonic attenuation was interpreted as due to the motion of the dislocation loops overcoming the periodic Peierls potential barrier in a manner analogous to the motion of a thermalized sine-Gordon chain under a small stress. The Peierls stress obtained from the experimental results by application of Seeger's relaxation model with exponential dislocation length distribution was 4.26MPa, which is consistent with the lowest stress for the linear relation between the dislocation velocity and stress observed by Flinn and Tinder.

Fragile-to-strong transition in liquid silica

NASA Astrophysics Data System (ADS)

Geske, Julian; Drossel, Barbara; Vogel, Michael

2016-03-01

We investigate anomalies in liquid silica with molecular dynamics simulations and present evidence for a fragile-to-strong transition at around 3100 K-3300 K. To this purpose, we studied the structure and dynamical properties of silica over a wide temperature range, finding four indicators of a fragile-to-strong transition. First, there is a density minimum at around 3000 K and a density maximum at 4700 K. The turning point is at 3400 K. Second, the local structure characterized by the tetrahedral order parameter changes dramatically around 3000 K from a higher-ordered, lower-density phase to a less ordered, higher-density phase. Third, the correlation time τ changes from an Arrhenius behavior below 3300 K to a Vogel-Fulcher-Tammann behavior at higher temperatures. Fourth, the Stokes-Einstein relation holds for temperatures below 3000 K, but is replaced by a fractional relation above this temperature. Furthermore, our data indicate that dynamics become again simple above 5000 K, with Arrhenius behavior and a classical Stokes-Einstein relation.

Lattice dynamics and thermal transport in multiferroic CuCrO2

NASA Astrophysics Data System (ADS)

Bansal, Dipanshu; Niedziela, Jennifer L.; May, Andrew F.; Said, Ayman; Ehlers, Georg; Abernathy, Douglas L.; Huq, Ashfia; Kirkham, Melanie; Zhou, Haidong; Delaire, Olivier

2017-02-01

Inelastic neutron and x-ray scattering measurements of phonons and spin waves were performed in the delafossite compound CuCrO2 over a wide range of temperature, and complemented with first-principles lattice dynamics simulations. The phonon dispersions and density of states are well reproduced by our density functional calculations, and reveal a strong anisotropy of Cu vibrations, which exhibit low-frequency modes of large amplitude parallel to the basal plane of the layered delafossite structure. The low frequency in-plane modes also show a systematic temperature dependence of neutron and x-ray scattering intensities. In addition, we find that spin fluctuations persist above 300 K, far above the Néel temperature for long-range antiferromagnetic order, TN≃24 K . Our modeling of the thermal conductivity, based on our phonon measurements and simulations, reveals a significant anisotropy and indicates that spin fluctuations above TN constitute an important source of phonon scattering, considerably suppressing the thermal conductivity compared to that of the isostructural but nonmagnetic compound CuAlO2.

Deformation Characteristics and Recrystallization Response of a 9310 Steel Alloy

NASA Astrophysics Data System (ADS)

Snyder, David; Chen, Edward Y.; Chen, Charlie C.; Tin, Sammy

2013-01-01

The flow behavior and recrystallization response of a 9310 steel alloy deformed in the ferrite temperature range were studied in this work. Samples were compressed under various conditions of strain (0.6, 0.8 and multi-axial), strain rate (10-4 seconds-1 to 10-1 seconds-1) and temperature [811 K to 1033 K (538 °C to 760 °C)] using a Gleeble thermo-mechanical simulator. Deformation was characterized by both qualitative and quantitative means, using standard microscopy, electron backscatter diffraction (EBSD) analysis and flow stress modeling. The results indicate that deformation is primarily accommodated through dynamic recovery in sub-grain formation. EBSD analysis shows a continuous increase in sub-grain boundary misorientation with increasing strain, ultimately producing recrystallized grains from the sub-grains at high strains. This suggests that a sub-grain rotation recrystallization mechanism predominates in this temperature range. Analyses of the results reveal a decreasing mean dynamically recrystallized grain size with increasing Zener-Hollomon parameter, and an increasing recrystallized fraction with increasing strain.

Synthesis of diamond films at low temperature and study of nonlinear dynamic synthesis process

NASA Astrophysics Data System (ADS)

Zhao, Qingxun; Shang, Yong; Dong, Lifang; Fu, Guangsheng; Yan, Zheng; Yang, Jingfa

2002-09-01

In this paper, the experimental synthesis of diamond films and optical emission spectroscopy (OES) of the gaseous phase species are studied in the range of substrate temperature from Ts = 300°C to 850°C. The high quality sub-microcrystalline diamond films are successfully deposited at substrate temperature (330 ≍ 340)°C by adopting glow plasma assisted hot filament chemical vapor deposition (GPCVD). For the first time, in situ OES is applied to diagnose weak signal of GPCVD system when CH4 and H2 are used as the input gas, and the reactive species are identified in diamond growth processes. A primary model of diamond films growing at low temperature is presented by studying dynamic behavior for nonequilibrium plasma reactions.

Dynamic light scattering study on phase separation of a protein-water mixture: Application on cold cataract development in the ocular lens

NASA Astrophysics Data System (ADS)

Petta, V.; Pharmakakis, N.; Papatheodorou, G. N.; Yannopoulos, S. N.

2008-06-01

We present a detailed dynamic light scattering study of the phase separation in the ocular lens emerging during cold cataract development. Cold cataract is a phase separation effect that proceeds via spinodal decomposition of the lens cytoplasm with cooling. The intensity autocorrelation functions of the lens protein content are analyzed with the aid of two methods, providing information on the populations and dynamics of the scattering elements associated with cold cataract. It is found that the temperature dependence of many measurable parameters changes appreciably at the characteristic temperature ˜16±1°C which is associated with the onset of cold cataract. By extending the temperature range of this work to previously inaccessible regimes, i.e., well below the phase separation or coexistence curve at Tcc , we have been able to accurately determine the temperature dependence of the collective and self-diffusion coefficients of proteins near the spinodal. The analysis showed that the dynamics of proteins bears some resemblance to the dynamics of structural glasses, where the apparent activation energy for particle diffusion increases below Tcc , indicating a highly cooperative motion. Application of ideas developed for studying the critical dynamics of binary protein-solvent mixtures, as well as the use of a modified Arrhenius equation, enabled us to estimate the spinodal temperature Tsp of the lens nucleus. The applicability of dynamic light scattering as a noninvasive, early-diagnostic tool for ocular diseases is also demonstrated in light of the findings of the present paper.

Low temperature investigations of dynamic properties in l-leucine - chloranilic acid complex.

PubMed

Hetmańczyk, J; Nowicka-Scheibe, J; Maurin, J K; Pawlukojć, A

2018-07-05

Inelastic neutron scattering (INS) and infra-red (IR) spectroscopy methods were used for determination of dynamic structure of l-leucine - chloranilic acid complex. A theoretical dynamic pattern calculated by the density functional theory (DFT) method for periodic boundary conditions accompanied the experimental ones. Normal modes in the vibrational spectra were defined and described. The characteristic presence of the Hadži's trio enriched by numerous submaxima is observed in the wavenumber range 3200-800 cm -1 . Bands assigned to CH 3 torsion vibrations in the leucine cation were observed at 231 cm -1 and 258 cm -1 in the INS spectrum. Temperature-dependent far-infrared spectra in the temperature range 9 K-290 K were obtained. Vibrational bands were analyzed as a function of temperature. Activation energies for reorientational motion of CH 3 and CH 2 groups were determined by means of the band shape analysis performed for torsional and twisting vibrations of these groups. The estimated energy is equal to E a  = 2.7 ± 0.2 kJ/mol and E a  = 2.17 ± 0.12 kJ/mol for CH 3 and CH 2 groups, respectively. A phase transition at about 130 K in the l-leucine - chloranilic acid complex was observed. Copyright © 2018 Elsevier B.V. All rights reserved.

Electron and ion dynamics study of iron in warm dense matter regime by time-resolved XAS measurements and from first-principles

NASA Astrophysics Data System (ADS)

Ogitsu, T.; Fernandez-Paãella, A.; Correa, A.; Engelhorn, K.; Barbrel, B.; Prendergast, D. G.; Pemmaraju, D.; Beckwith, M.; Kraus, D.; Hamel, S.; Cho, B. I.; Jin, L.; Wong, J.; Heinman, P.; Collins, G. W.; Falcone, R.; Ping, Y.

2016-10-01

We present a study of the electron-phonon coupling of warm dense iron upon femtosecond laser excitation by time-resolved x-ray absorption near edge spectroscopy (XANES). The dynamics of iron in electron-ion non-equilibrium conditions was studied using ab-initio density-functional-theory (DFT) simulations combined with the Two Temperature Model (TTM) where spatial inhomogeneity of electron (and ion) temperature(s) due to short ballistic electron transport length in iron was explicitly taken into consideration. Detailed comparison between our simulation results and experiments indicates that the ion temperature dependence on specific heat and on electron-phonon coupling also plays a relevant role in modeling the relaxation dynamics of electrons and ions. These results are the first experimental evidence of the suppression of the electron-phonon coupling factor of a transition metal at electron temperatures ranging 5000- 10000 K. This work was performed under DOE contract DE-AC52-07NA27344 with support from OFES Early Career program and LLNL LDRD program.

Hemolymph microbiome of Pacific oysters in response to temperature, temperature stress and infection

PubMed Central

Lokmer, Ana; Mathias Wegner, Karl

2015-01-01

Microbiota provide their hosts with a range of beneficial services, including defense from external pathogens. However, host-associated microbial communities themselves can act as a source of opportunistic pathogens depending on the environment. Marine poikilotherms and their microbiota are strongly influenced by temperature, but experimental studies exploring how temperature affects the interactions between both parties are rare. To assess the effects of temperature, temperature stress and infection on diversity, composition and dynamics of the hemolymph microbiota of Pacific oysters (Crassostrea gigas), we conducted an experiment in a fully-crossed, three-factorial design, in which the temperature acclimated oysters (8 or 22 °C) were exposed to temperature stress and to experimental challenge with a virulent Vibrio sp. strain. We monitored oyster survival and repeatedly collected hemolymph of dead and alive animals to determine the microbiome composition by 16s rRNA gene amplicon pyrosequencing. We found that the microbial dynamics and composition of communities in healthy animals (including infection survivors) were significantly affected by temperature and temperature stress, but not by infection. The response was mediated by changes in the incidence and abundance of operational taxonomic units (OTUs) and accompanied by little change at higher taxonomic levels, indicating dynamic stability of the hemolymph microbiome. Dead and moribund oysters, on the contrary, displayed signs of community structure disruption, characterized by very low diversity and proliferation of few OTUs. We can therefore link short-term responses of host-associated microbial communities to abiotic and biotic factors and assess the potential feedback between microbiota dynamics and host survival during disease. PMID:25180968

Ferrite grain refinement in low carbon Cu–P–Cr–Ni–Mo weathering steel at various temperatures in the (α + γ) region

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

Zhang, Chunling, E-mail: zhangchl@ysu.edu.cn; School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300401; Zhang, Mengmeng

2016-03-15

Self-designed Cu–P–Cr–Ni–Mo weathering steel was subjected to compression test to determine the mechanism of ferrite grain refinement from 750 °C to 925 °C. Optical microscopic images showed that ferrite grain size declined, whereas the ferrite volume fraction increased with increasing compression temperature. Electron backscatter diffraction patterns revealed that several low-angle boundaries shifted to high-angle boundaries, thereby generating fine ferrite grains surrounded by high-angle boundaries. Numerous low-angle boundaries were observed within ferrite grains at 750 °C, which indicated the existence of pre-eutectoid ferrite. Results showed that ferrite grain refinement could be due to continuous dynamic recrystallization at 750 °C and 775more » °C, and deformation-induced ferrite transformation could be the main mechanism at 800 °C and 850 °C. Fine equiaxed ferrite grains with size ranging from 1.77 μm to 2.69 μm were produced in the (α + γ) dual-phase region. - Graphical abstract: There is a close relationship between the microstructure evolution and flow curves during deformation. Fine equiaxed ferrite grains with size ranging from 1.77 μm to 2.69 μm were achieved in the (α + γ) dual-phase region. Ferrite grain refinement could be due to continuous dynamic recrystallization at 750 °C and 775 °C, and deformation-induced ferrite transformation at 800 °C and 850 °C. The occurrence of deformation-induced ferrite transformation and continuous dynamic recrystallization can be monitored by analysis of flow curves and microstructures. Deformation-induced ferrite transformation leads to the dynamic softening in flow curve when temperature just below A{sub r3}, while the dynamic softening in flow curve is ferrite continuous dynamic recrystallization (Special Fig. 5b). - Highlights: • Compression deformation was operated at temperatures from 750 °C to 925 °C at a strain rate of 0.1 s–1, and a strain of 1.2. • Fine equiaxed ferrite grains of ~1.77–2.19 μm were obtained at 750 °C and 775 °C via continuous dynamic recrystallization. • Ferrite grain size of ~2.31–2.69 μm at 800 °C and 850 °C can be obtained by deformation-induced ferrite transformation. • With decreasing deformation temperature the average grain size of ferrite decreased while volume fraction increased. • Ferrite refinement was from deformation-induced ferrite to continuous dynamic recrystallization as temperature reduced.« less

Nano confinement effects on dynamic and viscoelastic properties of Selenium Films

NASA Astrophysics Data System (ADS)

Yoon, Heedong; McKenna, Gregory

2015-03-01

In current study, we use a novel nano bubble inflation technique to study nano confinement effects on the dynamic and viscoelastic properties of physical vapor deposited Selenium films. Film thicknesses ranged from 60 to 260 nm. Creep experiments were performed for the temperatures ranging from Tg,macroscopic-14 °C to Tg,\\ macroscopic + 19 °C. Time temperature superposition and time thickness superposition were applied to create reduced creep curves, and those were compared with macroscopic data [J. Non-Cryst. Solids. 2002, 307, 790-801]. The results showed that the time temperature superposition was applicable in the glassy relaxation regime to the steady-state plateau regime. However in the long time response of the creep compliance, time thickness superposition failed due to the thickness dependence on the steady-state plateau. It was observed that the steady state compliance increased with film thickness. The thickness dependence on the plateau stiffening followed a power law of DPlateau ~ h2.46, which is greater than observed in organic polymers where the exponents observed range from 0.83 to 2.0 [Macromolecules. 2012, 45 (5), 2453-2459]. National Science Foundation Grant No. CHE 1112416 and John R. Bradford Endowment at Texas Tech

Development of a Molecular Tagging Velocimetry Technique for Non-Intrusive Velocity Measurements in Low-Speed Gas Flows

NASA Technical Reports Server (NTRS)

Andre, M. A.; Bardet, P. M.; Cadell, S. R.; Woods, B.; Burns, R. A.; Danehy, P. M.

2017-01-01

N2O molecular tagging velocimetry (N2O-MTV) is developed for use in very-high-temperature reactor environments. Tests were carried out to determine the optimum excitation wavelength, tracer concentration, and timing parameters for the laser system. Using NO tracers obtained from photo-dissociation of N2O, velocity profiles are successfully obtained in air, nitrogen, and helium for a large range of parameters: temperature from 295 to 781 K, pressure from 1 to 3 bars, with a velocity precision of 0.01 m/s. Furthermore, by using two read pulses at adjustable time delays, the velocity dynamic range can be increased. An unprecedented dynamic range of 5,000 has been obtained to successfully resolve the flow during a helium blowdown from 1000 m/s down to 0.2 m/s. This technique is also applied to the high-temperature test facility (HTTF) at Oregon State University (OSU) during a depressurized condition cooldown (DCC) event. Details of these measurements are presented in a companion paper. This technique shows a strong potential for fundamental understanding of gas flows in nuclear reactors and to provide benchmark experimental data to validate numerical simulations.

A > 4 MGy radiation tolerant 8 THzOhm transimpedance amplifier with 50 dB dynamic range

NASA Astrophysics Data System (ADS)

Verbeeck, J.; Steyaert, M.; Leroux, P.

2013-02-01

A 130 nm Transimpedance Amplifier has been developed with a 255 MHz bandwidth, 90 dBΩ transimpedance gain and a dynamic input range of 1:325 or 50 dB for a photo-diode capacitance of 0.75 pF. The equivalent integrated input noise is 160 nA @ 25°C. The gain of the voltage amplifier, used in the transimpedance amplifier (TIA), degrades less than 3% over a temperature range from -40 °C up to 125 °C. The TIA and attenuator exhibit a radiation tolerance larger than 4 MGy, as evidenced by radiation assessment.

The theory, direction, and magnitude of ecosystem fire probability as constrained by precipitation and temperature

Treesearch

Richard Guyette; Michael C. Stambaugh; Daniel Dey; Rose Marie Muzika; Ben Bond-Lamberty

2017-01-01

The effects of climate on wildland fire confronts society across a range of different ecosystems. Water and temperature affect the combustion dynamics, irrespective of whether those are associated with carbon fueled motors or ecosystems, but through different chemical, physical, and biological processes. We use an ecosystem combustion equation developed with the...

Saddles and dynamics in a solvable mean-field model

NASA Astrophysics Data System (ADS)

Angelani, L.; Ruocco, G.; Zamponi, F.

2003-05-01

We use the saddle-approach, recently introduced in the numerical investigation of simple model liquids, in the analysis of a mean-field solvable system. The investigated system is the k-trigonometric model, a k-body interaction mean field system, that generalizes the trigonometric model introduced by Madan and Keyes [J. Chem. Phys. 98, 3342 (1993)] and that has been recently introduced to investigate the relationship between thermodynamics and topology of the configuration space. We find a close relationship between the properties of saddles (stationary points of the potential energy surface) visited by the system and the dynamics. In particular the temperature dependence of saddle order follows that of the diffusivity, both having an Arrhenius behavior at low temperature and a similar shape in the whole temperature range. Our results confirm the general usefulness of the saddle-approach in the interpretation of dynamical processes taking place in interacting systems.

Static and dynamic properties of two-dimensional Coulomb clusters.

PubMed

Ash, Biswarup; Chakrabarti, J; Ghosal, Amit

2017-10-01

We study the temperature dependence of static and dynamic responses of Coulomb interacting particles in two-dimensional confinements across the crossover from solid- to liquid-like behaviors. While static correlations that investigate the translational and bond orientational order in the confinements show the footprints of hexatic-like phase at low temperatures, dynamics of the particles slow down considerably in this phase, reminiscent of a supercooled liquid. Using density correlations, we probe long-lived heterogeneities arising from the interplay of the irregularity in the confinement and long-range Coulomb interactions. The relaxation at multiple time scales show stretched-exponential decay of spatial correlations in irregular traps. Temperature dependence of characteristic time scales, depicting the structural relaxation of the system, show striking similarities with those observed for the glassy systems, indicating that some of the key signatures of supercooled liquids emerge in confinements with lower spatial symmetries.

Dielectric behavior and AC conductivity of Cr doped α-Mn2O3

NASA Astrophysics Data System (ADS)

Chandra, Mohit; Yadav, Satish; Singh, K.

2018-05-01

The complex dielectric behavior of polycrystalline α-Mn2-xCrxO3 (x = 0.10) has been investigated isothermally at wide frequency range (4Hz-1 MHz) at different temperatures (300-390K). The dielectric spectroscopy results have been discussed in different formulism like dielectric constant, impedance and ac conductivity. The frequency dependent dielectric loss (tanδ) exhibit a clear relaxation behavior in the studied temperature range. The relaxation frequency increases with increasing temperature. These results are fitted using Arrhenius equation which suggest thermally activated process and the activation energy is 0.173±0.0024 eV. The normalized tanδ curves at different temperatures merge as a single master curve which indicate that the relaxation process follow the similar relaxation dynamics in the studied temperature range. Further, the dielectric relaxation follows non-Debye behavior. The impedance results inference that the grain boundary contribution dominate at lower frequency whereas grain contribution appeared at higher frequencies and exhibit strong temperature dependence. The ac conductivity data shows that the ac conductivity increases with increasing temperature which corroborate the semiconducting nature of the studied sample.

Dynamic Mechanical Response of Biomedical 316L Stainless Steel as Function of Strain Rate and Temperature

PubMed Central

Lee, Woei-Shyan; Chen, Tao-Hsing; Lin, Chi-Feng; Luo, Wen-Zhen

2011-01-01

A split Hopkinson pressure bar is used to investigate the dynamic mechanical properties of biomedical 316L stainless steel under strain rates ranging from 1 × 103 s−1 to 5 × 103 s−1 and temperatures between 25°C and 800°C. The results indicate that the flow stress, work-hardening rate, strain rate sensitivity, and thermal activation energy are all significantly dependent on the strain, strain rate, and temperature. For a constant temperature, the flow stress, work-hardening rate, and strain rate sensitivity increase with increasing strain rate, while the thermal activation energy decreases. Catastrophic failure occurs only for the specimens deformed at a strain rate of 5 × 103 s−1 and temperatures of 25°C or 200°C. Scanning electron microscopy observations show that the specimens fracture in a ductile shear mode. Optical microscopy analyses reveal that the number of slip bands within the grains increases with an increasing strain rate. Moreover, a dynamic recrystallisation of the deformed microstructure is observed in the specimens tested at the highest temperature of 800°C. PMID:22216015

High-resolution, large dynamic range fiber-optic thermometer with cascaded Fabry-Perot cavities.

PubMed

Liu, Guigen; Sheng, Qiwen; Hou, Weilin; Han, Ming

2016-11-01

The paradox between a large dynamic range and a high resolution commonly exists in nearly all kinds of sensors. Here, we propose a fiber-optic thermometer based on dual Fabry-Perot interferometers (FPIs) made from the same material (silicon), but with different cavity lengths, which enables unambiguous recognition of the dense fringes associated with the thick FPI over the free-spectral range determined by the thin FPI. Therefore, the sensor combines the large dynamic range of the thin FPI and the high resolution of the thick FPI. To verify this new concept, a sensor with one 200 μm thick silicon FPI cascaded by another 10 μm thick silicon FPI was fabricated. A temperature range of -50°C to 130°C and a resolution of 6.8×10^-3°C were demonstrated using a simple average wavelength tracking demodulation. Compared to a sensor with only the thick silicon FPI, the dynamic range of the hybrid sensor was more than 10 times larger. Compared to a sensor with only the thin silicon FPI, the resolution of the hybrid sensor was more than 18 times higher.

Effect of high molecular weight plasticizers on the gelatinization of starch under static and shear conditions.

PubMed

Taghizadeh, Ata; Favis, Basil D

2013-02-15

Starch gelatinization in the presence of high molecular weight polyol plasticizers and water was studied under static and dynamic conditions and was compared to a glycerol reference. For static gelatinization, glycerol, sorbitol, diglycerol and polyglycerol were examined using polarized light microscopy and differential scanning calorimetry. A wide range of starch/water/plasticizer compositions were prepared to explore the gelatinization regime for each plasticizer. The plasticizers show that the onset and conclusion temperatures for sorbitol and glycerol are in the same range and are lower than the other two plasticizers. On the other hand, polyglycerol shows a higher gelatinization temperature than diglycerol because of its higher molecular weight and viscosity. The results indicate that in the case of all plasticizers, increasing the water content tends to decrease the gelatinization temperature and, except for polyglycerol, increasing the plasticizer content increases the gelatinization temperature. In the case of polyglycerol, however, increasing the plasticizer content had the opposite effect and this was found to be related to the borderline solubility of polyglycerol in water. When the polyglycerol/water solubility was increased by increasing the temperature of the water/plasticizer/starch slurry, the gelatinization temperature dependence was found to be similar to the other polyols. A rheological technique was developed to study the dynamic gelatinization process by tracking the influence of shear on the complex viscosity in a couette flow system. Glycerol, diglycerol and sorbitol were subjected to different dynamic gelatinization treatments and the results were compared with static gelatinization. It is quantitatively shown that shear has a major effect on the gelatinization process. The conclusion temperature of gelatinization is significantly diminished (up to 21 °C) in the presence of shear whereas the onset temperature of gelatinization remains virtually unchanged as compared to static conditions. By comparing glycerol, diglycerol and sorbitol data, it is shown that the molecular weight or structure did not qualitatively affect the changes shear imposed on dynamic gelatinization. Shear had a relatively more pronounced effect on diglycerol as the plasticizer with less hydrogen bonding ability. Copyright © 2012 Elsevier Ltd. All rights reserved.

Scrambling in the quantum Lifshitz model

NASA Astrophysics Data System (ADS)

Plamadeala, Eugeniu; Fradkin, Eduardo

2018-06-01

We study signatures of chaos in the quantum Lifshitz model through out-of-time ordered correlators (OTOC) of current operators. This model is a free scalar field theory with dynamical critical exponent z  =  2. It describes the quantum phase transition in 2D systems, such as quantum dimer models, between a phase with a uniform ground state to another one with spontaneously broken translation invariance. At the lowest temperatures the chaotic dynamics are dominated by a marginally irrelevant operator which induces a temperature dependent stiffness term. The numerical computations of OTOC exhibit a non-zero Lyapunov exponent (LE) in a wide range of temperatures and interaction strengths. The LE (in units of temperature) is a weakly temperature-dependent function; it vanishes at weak interaction and saturates for strong interaction. The Butterfly velocity increases monotonically with interaction strength in the studied region while remaining smaller than the interaction-induced velocity/stiffness.

Microstructure and Mechanical Properties of Laser Solid Formed Ti-6Al-4V Alloy Under Dynamic Shear Loading

NASA Astrophysics Data System (ADS)

Zhou, Ping; Guo, Wei-Guo; Su, Yu; Wang, Jianjun; Lin, Xin; Huang, Weidong

2017-07-01

To investigate the mechanical properties of the Ti-6Al-4V alloy fabricated by laser solid forming technology, both static and dynamic shear tests were conducted on hat-shaped specimens by a servohydraulic testing machine and an enhanced split Hopkinson pressure bar system, over a temperature range of 173-573 K. The microstructure of both the original and deformed specimens was characterized by optical microscopy and scanning electron microscopy. The results show that: (1) the anisotropy of shear properties is not significant regardless of the visible stratification and the prior- β grains that grow epitaxially along the depositing direction; (2) the ultimate shear strength of this material is lower than that of those Ti-6Al-4V alloys fabricated by forging and extrusion; (3) the adiabatic shear bands of approximately 25.6-36.4 μm in width can develop at all selected temperatures during the dynamic shear deformation; and (4) the observed microstructure and measured microhardness indicate that the grains become refined in adiabatic shear band. Estimation of the temperature rise shows that the temperature in shear band exceeds the recrystallization temperature. The process of rotational dynamic recrystallization is considered to be the cause of the grain refinement in shear band.

Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate

PubMed Central

Yu, Hongyu; Duan, Defang; Liu, Hanyu; Yang, Ting; Tian, Fubo; Bao, Kuo; Li, Da; Zhao, Zhonglong; Liu, Bingbing; Cui, Tian

2016-01-01

High-pressure polymorphism and phase transitions have wide ranging consequences on the basic properties of ammonium nitrate. However, the phase diagram of ammonium nitrate at high pressure and high temperature is still under debate. This study systematically investigates the phase transitions and structural properties of ammonium nitrate at a pressure range of 5–60 GPa and temperature range of 250–400 K by ab initio molecular dynamics simulations. Two new phases are identified: one corresponds to the experimentally observed phase IV’ and the other is named AN-X. Simultaneously, the lattice strains play a significant role in the formation and stabilization of phase IV’, providing a reasonable explanation for experimental observation of phase IV-IV’ transition which only appears under nonhydrostatic pressure. In addition, 12 O atoms neighboring the NH (N atom in ammonium cation) atom are selected as reference system to clearly display the tanglesome rotation of ammonium cation. PMID:26754622

A simplified controller and detailed dynamics of constant off-time peak current control

NASA Astrophysics Data System (ADS)

Van den Bossche, Alex; Dimitrova, Ekaterina; Valchev, Vencislav; Feradov, Firgan

2017-09-01

A fast and reliable current control is often the base of power electronic converters. The traditional constant frequency peak control is unstable above 50 % duty ratio. In contrast, the constant off-time peak current control (COTCC) is unconditionally stable and fast, so it is worth analyzing it. Another feature of the COTCC is that one can combine a current control together with a current protection. The time dynamics show a zero-transient response, even when the inductor changes in a wide range. It can also be modeled as a special transfer function for all frequencies. The article shows also that it can be implemented in a simple analog circuit using a wide temperature range IC, such as the LM2903, which is compatible with PV conversion and automotive temperature range. Experiments are done using a 3 kW step-up converter. A drawback is still that the principle does not easily fit in usual digital controllers up to now.

Studies on biomass char gasification and dynamics

NASA Astrophysics Data System (ADS)

You, Zhanping; You, Shijun; Ma, Xiaoyan

2018-01-01

The gasification performances of two kinds of biomass char by experiment methods are studied, including conversion rate and gasification gas component with temperature and time. Experimental results show that gasification temperature has important effects on the conversion rate and gas component. In the range of experimental temperature, char conversion rates are no more than 30.0%. The apparent activation energies and apparent reaction frequency factors of two biomass chars are obtained through kinetic studies.

Ab initio molecular dynamics simulation of binary Cu64Zr36 bulk metallic glass: Validation of the cluster-plus-glue-atom model

NASA Astrophysics Data System (ADS)

Tian, Hua; Zhang, Chong; Wang, Lu; Zhao, JiJun; Dong, Chuang; Wen, Bin; Wang, Qing

2011-06-01

We have performed ab initio molecular dynamics simulation of Cu64Zr36 alloy at descending temperatures (from 2000 K to 400 K) and discussed the evolution of short-range order with temperature. The pair-correlation functions, coordination numbers, and chemical compositions of the most abundant local clusters have been analyzed. We found that icosahedral short-range order exists in the liquid, undercooled, and glass states, and it becomes dominant in the glass states. Moreover, we demonstrated the existence of Cu-centered Cu8Zr5 icosahedral clusters as the major local structural unit in the Cu64Zr36 amorphous alloy. This finding agrees well with our previous cluster model of Cu-Zr-based BMG as well as experimental evidences from synchrotron x ray and neutron diffraction measurements.

Investigation on the quality of bio-oil produced through fast pyrolysis of biomass-polymer waste mixture

NASA Astrophysics Data System (ADS)

Jourabchi, S. A.; Ng, H. K.; Gan, S.; Yap, Z. Y.

2016-06-01

A high-impact poly-styrene (HIPS) was mixed with dried and ground coconut shell (CS) at equal weight percentage. Fast pyrolysis was carried out on the mixture in a fixed bed reactor over a temperature range of 573 K to 1073 K, and a nitrogen (N2) linear velocity range of 7.8x10-5 m/s to 6.7x10-2 m/s to produce bio-oil. Heat transfer and fluid dynamics of the pyrolysis process inside the reactor was visualised by using Computational Fluid Dynamics (CFD). The CFD modelling was validated by experimental results and they both indicated that at temperature of 923 K and N2 linear velocity of 7.8x10-5 m/s, the maximum bio-oil yield of 52.02 wt% is achieved.

Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities

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

Banerjee, Atreyee; Nandi, Manoj Kumar; Bhattacharyya, Sarika Maitra, E-mail: mb.sarika@ncl.res.in

2016-07-21

In this paper, we present a study of supercooled liquids interacting with the Lennard Jones potential and the corresponding purely repulsive (Weeks-Chandler-Andersen) potential, over a range of densities and temperatures, in order to understand the origin of their different dynamics in spite of their structures being similar. Using the configurational entropy as the thermodynamic marker via the Adam Gibbs relation, we show that the difference in the dynamics of these two systems at low temperatures can be explained from thermodynamics. At higher densities both the thermodynamical and dynamical difference between these model systems decrease, which is quantitatively demonstrated in thismore » paper by calculating different parameters. The study also reveals the origin of the difference in pair entropy despite the similarity in the structure. Although the maximum difference in structure is obtained in the partial radial distribution function of the B type of particles, the rdf of AA pairs and AB pairs gives rise to the differences in the entropy and dynamics. This work supports the observation made in an earlier study [A. Banerjee et al., Phys. Rev. Lett. 113, 225701 (2014)] and shows that they are generic in nature, independent of density.« less

Dependence of the atomic level Green-Kubo stress correlation function on wavevector and frequency: molecular dynamics results from a model liquid.

PubMed

Levashov, V A

2014-09-28

We report on a further investigation of a new method that can be used to address vibrational dynamics and propagation of stress waves in liquids. The method is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the atomic level stress correlation functions. This decomposition, as was demonstrated previously for a model liquid studied in molecular dynamics simulations, reveals the presence of stress waves propagating over large distances and a structure that resembles the pair density function. In this paper, by performing the Fourier transforms of the atomic level stress correlation functions, we elucidate how the lifetimes of the stress waves and the ranges of their propagation depend on their frequency, wavevector, and temperature. These results relate frequency and wavevector dependence of the generalized viscosity to the character of propagation of the shear stress waves. In particular, the results suggest that an increase in the value of the frequency dependent viscosity at low frequencies with decrease of temperature is related to the increase in the ranges of propagation of the stress waves of the corresponding low frequencies. We found that the ranges of propagation of the shear stress waves of frequencies less than half of the Einstein frequency extend well beyond the nearest neighbor shell even above the melting temperature. The results also show that the crossover from quasilocalized to propagating behavior occurs at frequencies usually associated with the Boson peak.

Characterization of a Compact Water Vapor Radiometer

NASA Astrophysics Data System (ADS)

Gill, Ajay; Selina, Rob

2018-01-01

We report on laboratory test results of the Compact Water Vapor Radiometer (CWVR) prototype for the Karl G. Jansky Very Large Array (VLA), a five-channel design centered around the 22 GHz water vapor line. Fluctuations in perceptible water vapor cause fluctuations in atmospheric brightness emission, which are assumed to be proportional to phase fluctuations of the astronomical signal seen by an antenna. The design is intended to support empirical radiometric phase corrections for each baseline in the array.The dynamic range, channel isolation, and gain stability of the device were characterized. The device has a useful dynamic range of order 18 dB after calibration, and the CWVR channel isolation requirement of < -20 dB is met.For the gain stability test, the diode detectors were operated in the square-law region, and a K-band noise diode was used as the broadband input power source to the CWVR over a period of 64 hours. Results indicate that the fluctuations in output counts are negatively correlated to the CWVR enclosure ambient temperature, with a change of ~ 405 counts per 1° C change in temperature.A correction for the CWVR ambient temperature makes a considerable improvement in stability for τ > 102.6 sec. With temperature corrections, the single channel and channel difference gain stability per channel is < 2 x 10-4 over τ = 2.5 - 103 sec, which meets the < 2 x 10-4 requirement. The observable gain stability is < 2.5 x 10-4 over τ = 2.5 - 103 sec, which meets the < 2.5 x 10-4 requirement.Overall, the test results indicate that the CWVR meets required specifications for dynamic range, channel isolation, and gain stability in order to proceed with testing on a pair of VLA antennas.

Glass transition dynamics and conductivity scaling in ionic deep eutectic solvents: The case of (acetamide + lithium nitrate/sodium thiocyanate) melts.

PubMed

Tripathy, Satya N; Wojnarowska, Zaneta; Knapik, Justyna; Shirota, Hideaki; Biswas, Ranjit; Paluch, Marian

2015-05-14

A detailed investigation on the molecular dynamics of ionic deep eutectic solvents (acetamide + lithium nitrate/sodium thiocyanate) is reported. The study was carried out employing dielectric relaxation spectroscopy covering seven decades in frequency (10(-1)-10(6) Hz) and in a wide temperature range from 373 K down to 173 K, accessing the dynamic observables both in liquid and glassy state. The dielectric response of the ionic system has been presented in the dynamic window of modulus formalism to understand the conductivity relaxation and its possible connection to the origin of localized motion. Two secondary relaxation processes appear below glass transition temperature. Our findings provide suitable interpretation on the nature of secondary Johari-Goldstein process describing the ion translation and orientation of dipoles in a combined approach using Ngai's coupling model. A nearly constant loss feature is witnessed at shorter times/lower temperatures. We also discuss the ac conductivity scaling behavior using Summerfield approach and random free energy barrier model which establish the time-temperature superposition principle. These experimental observations have fundamental importance on theoretical elucidation of the conductivity relaxation and glass transition phenomena in molten ionic conductors.

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

Dynamic principle for ensemble control tools.

PubMed

Samoletov, A; Vasiev, B

2017-11-28

Dynamical equations describing physical systems in contact with a thermal bath are commonly extended by mathematical tools called "thermostats." These tools are designed for sampling ensembles in statistical mechanics. Here we propose a dynamic principle underlying a range of thermostats which is derived using fundamental laws of statistical physics and ensures invariance of the canonical measure. The principle covers both stochastic and deterministic thermostat schemes. Our method has a clear advantage over a range of proposed and widely used thermostat schemes that are based on formal mathematical reasoning. Following the derivation of the proposed principle, we show its generality and illustrate its applications including design of temperature control tools that differ from the Nosé-Hoover-Langevin scheme.

Low-field induced large magnetocaloric effect in Tm2Ni0.93Si2.93: influence of short-range magnetic correlation

NASA Astrophysics Data System (ADS)

Pakhira, Santanu; Mazumdar, Chandan; Ranganathan, R.

2017-12-01

In this work, we report the successful synthesis of a new intermetallic compound Tm2 Ni0.93 Si2.93 that forms in single phase only in defect crystal structure. The compound does not show any long range magnetic ordering down to 2 K. The material exhibits a large magnetic entropy change (-Δ S_M˜13.7 J kg-1 K-1) and adiabatic temperature change (Δ T_ad˜4.4 K) at 2.2 K for a field change of 20 kOe which can be realized by permanent magnets, thus being very beneficial for application purpose. In the absence of long-range magnetic ordering down to 2 K, the metastable nature of low-temperature spin dynamics and short-range magnetic correlations are considered to be responsible for such a large magnetocaloric effect over a wide temperature region.

Room-temperature ionic liquids: slow dynamics, viscosity, and the red edge effect.

PubMed

Hu, Zhonghan; Margulis, Claudio J

2007-11-01

Ionic liquids (ILs) have recently attracted significant attention from academic and industrial sources. This is because, while their vapor pressures are negligible, many of them are liquids at room temperature and can dissolve a wide range of polar and nonpolar organic and inorganic molecules. In this Account, we discuss the progress of our laboratory in understanding the dynamics, spectroscopy, and fluid dynamics of selected imidazolium-based ILs using computational and analytical tools that we have recently developed. Our results indicate that the red edge effect, the non-Newtonian behavior, and the existence of locally heterogeneous environments on a time scale relevant to chemical and photochemical reactivity are closely linked to the viscosity and highly structured character of these liquids.

Self-diffusion and microscopic dynamics in a gold-silicon liquid investigated with quasielastic neutron scattering

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

Evenson, Zach, E-mail: Zachary.Evenson@frm2.tum.de; Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt; Yang, Fan

2016-03-21

We use incoherent quasielastic neutron scattering to study the atomic dynamics of gold in a eutectic Au{sub 81}Si{sub 19} melt. Despite the glass-forming nature of this system, the gold self-diffusivity displays an Arrhenius behavior with a low activation energy characteristic of simple liquids. At high temperatures, long-range transport of gold atoms is well described by hydrodynamic theory with a simple exponential decay of the self-correlation function. On cooling towards the melting temperature, structural relaxation crosses over to a highly stretched exponential behavior. This suggests the onset of a heterogeneous dynamics, even in the equilibrium melt, and is indicative of amore » very fragile liquid.« less

Insight into the Li{sub 2}CO{sub 3}–K{sub 2}CO{sub 3} eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics

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

Corradini, Dario; Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr; Sorbonne Universités, UPMC Univ. Paris 06, PASTEUR, 75005 Paris

We use molecular dynamics simulations to study the thermodynamics, structure, and dynamics of the Li{sub 2}CO{sub 3}–K{sub 2}CO{sub 3} (62:38 mol. %) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations data as reference. This simple force field allows efficient molecular simulations of phenomena at long time scales. We use this optimized force field to describe the behavior of the eutectic mixture in the 900–1100 K temperature range, at pressures between 0 and 5 GPa. After studying the equation of state in these thermodynamic conditions, wemore » present molecular insight into the structure and dynamics of the melt. In particular, we present an analysis of the temperature and pressure dependence of the eutectic mixture’s self-diffusion coefficients, viscosity, and ionic conductivity.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

DOE PAGES

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; ...

2017-01-06

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

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

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV andmore » 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.« less

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; Shin, S. J.; Shao, L.; Kucheyev, S. O.

2017-01-01

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10-0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV and 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.

Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Xu, T. D.; Wang, X. D.; Zhang, H.; Cao, Q. P.; Zhang, D. X.; Jiang, J. Z.

2017-10-01

The composition and temperature dependence of static and dynamic structures in NixNb1-x (x = 50-70 at. %) were systematically studied using molecular dynamics with a new-released semi-empirical embedded atom method potential by Mendelev. The calculated pair correlation functions and the structure factor match well with the experimental data, demonstrating the reliability of the potential within relatively wide composition and temperature ranges. The local atomic structures were then characterized by bond angle distributions and Voronoi tessellation methods, demonstrating that the icosahedral ⟨0,0,12,0⟩ is only a small fraction in the liquid state but increases significantly during cooling and becomes dominant at 300 K. The most abundant clusters are identified as ⟨0,0,12,0⟩ and distorted icosahedron ⟨0,2,8,2⟩. The large fraction of these two clusters hints that the relatively good glass forming ability is near the eutectic point. Unlike Cu-Zr alloys, both the self-diffusion coefficient and shear viscosity are insensitive to compositions upon cooling in Ni-Nb alloys. The breakdown of the Stokes-Einstein relation happens at around 1.6Tg (Tg: glass transition temperature). In the amorphous state, the solid and liquid-like atoms can be distinguished based on the Debye-Waller factor ⟨u2⟩. The insensitivity of the dynamic properties of Ni-Nb alloys to compositions may result from the relatively simple solidification process in the phase diagram, in which only one eutectic point exists in the studied composition range.

Parallel replica dynamics with a heterogeneous distribution of barriers: Application to n-hexadecane pyrolysis

NASA Astrophysics Data System (ADS)

Kum, Oyeon; Dickson, Brad M.; Stuart, Steven J.; Uberuaga, Blas P.; Voter, Arthur F.

2004-11-01

Parallel replica dynamics simulation methods appropriate for the simulation of chemical reactions in molecular systems with many conformational degrees of freedom have been developed and applied to study the microsecond-scale pyrolysis of n-hexadecane in the temperature range of 2100-2500 K. The algorithm uses a transition detection scheme that is based on molecular topology, rather than energetic basins. This algorithm allows efficient parallelization of small systems even when using more processors than particles (in contrast to more traditional parallelization algorithms), and even when there are frequent conformational transitions (in contrast to previous implementations of the parallel replica algorithm). The parallel efficiency for pyrolysis initiation reactions was over 90% on 61 processors for this 50-atom system. The parallel replica dynamics technique results in reaction probabilities that are statistically indistinguishable from those obtained from direct molecular dynamics, under conditions where both are feasible, but allows simulations at temperatures as much as 1000 K lower than direct molecular dynamics simulations. The rate of initiation displayed Arrhenius behavior over the entire temperature range, with an activation energy and frequency factor of Ea=79.7 kcal/mol and log A/s-1=14.8, respectively, in reasonable agreement with experiment and empirical kinetic models. Several interesting unimolecular reaction mechanisms were observed in simulations of the chain propagation reactions above 2000 K, which are not included in most coarse-grained kinetic models. More studies are needed in order to determine whether these mechanisms are experimentally relevant, or specific to the potential energy surface used.

Reconstructing Seasonal Range Expansion of the Tropical Butterfly, Heliconius charithonia, into Texas Using Historical Records

PubMed Central

Cardoso, Márcio Zikán

2010-01-01

While butterfly responses to climate change are well studied, detailed analyses of the seasonal dynamics of range expansion are few. Therefore, the seasonal range expansion of the butterfly Heliconius charithonia L. (Lepidoptera: Nymphalidae) was analyzed using a database of sightings and collection records dating from 1884 to 1992 from Texas. First and last sightings for each year were noted, and residency time calculated, for each collection locality. To test whether sighting dates were a consequence of distance from source (defined as the southernmost location of permanent residence), the distance between source and other locations was calculated. Additionally, consistent directional change over time of arrival dates was tested in a well-sampled area (San Antonio). Also, correlations between temperature, rainfall, and butterfly distribution were tested to determine whether butterfly sightings were influenced by climate. Both arrival date and residency interval were influenced by distance from source: butterflies arrived later and residency time was shorter at more distant locations. Butterfly occurrence was correlated with temperature but not rainfall. Residency time was also correlated with temperature but not rainfall. Since temperature follows a north-south gradient this may explain the inverse relationship between residency and distance from entry point. No long-term directional change in arrival dates was found in San Antonio. The biological meaning of these findings is discussed suggesting that naturalist notes can be a useful tool in reconstructing spatial dynamics. PMID:20672989

Protein Internal Dynamics Associated With Pre-System Glass Transition Temperature Endothermic Events: Investigation of Insulin and Human Growth Hormone by Solid State Hydrogen/Deuterium Exchange.

PubMed

Fang, Rui; Grobelny, Pawel J; Bogner, Robin H; Pikal, Michael J

2016-11-01

Lyophilized proteins are generally stored below their glass transition temperature (T g ) to maintain long-term stability. Some proteins in the (pure) solid state showed a distinct endotherm at a temperature well below the glass transition, designated as a pre-T g endotherm. The pre-T g endothermic event has been linked with a transition in protein internal mobility. The aim of this study was to investigate the internal dynamics of 2 proteins, insulin and human growth hormone (hGH), both of which exhibit the pre-T g endothermic event with onsets at 50°C-60°C. Solid state hydrogen/deuterium (H/D) exchange of both proteins was characterized by Fourier transform infrared spectroscopy over a temperature range from 30°C to 80°C. A distinct sigmoidal transition in the extent of H/D exchange had a midpoint of 56.1 ± 1.2°C for insulin and 61.7 ± 0.9°C for hGH, suggesting a transition to greater mobility in the protein molecules at these temperatures. The data support the hypothesis that the pre-T g event is related to a transition in internal protein mobility associated with the protein dynamical temperature. Exceeding the protein dynamical temperature is expected to activate protein internal motion and therefore may have stability consequences. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Hot Ductility and Compression Deformation Behavior of TRIP980 at Elevated Temperatures

NASA Astrophysics Data System (ADS)

Zhang, Mei; Li, Haiyang; Gan, Bin; Zhao, Xue; Yao, Yi; Wang, Li

2018-02-01

The hot ductility tests of a kind of 980 MPa class Fe-0.31C (wt pct) TRIP steel (TRIP980) with the addition of Ti/V/Nb were conducted on a Gleeble-3500 thermomechanical simulator in the temperatures ranging from 873 K to 1573 K (600 °C to 1300 °C) at a constant strain rate of 0.001 s-1. It is found that the hot ductility trough ranges from 873 K to 1123 K (600 °C to 850 °C). The recommended straightening temperatures are from 1173 K to 1523 K (900 °C to 1250 °C). The isothermal hot compression deformation behavior was also studied by means of Gleeble-3500 in the temperatures ranging from 1173 K to 1373 K (900 °C to 1100 °C) at strain rates ranging from 0.01 s-1 to 10 s-1. The results show that the peak stress decreases with the increasing temperature and the decreasing strain rate. The deformation activation energy of the test steel is 436.7 kJ/mol. The hot deformation equation of the steel has been established, and the processing maps have been developed on the basis of experimental data and the principle of dynamic materials model (DMM). By analyzing the processing maps of strains of 0.5, 0.7, and 0.9, it is found that dynamic recrystallization occurs in the peak power dissipation efficiency domain, which is the optimal area of hot working. Finally, the factors influencing hot ductility and thermal activation energy of the test steel were investigated by means of microscopic analysis. It indicates that the additional microalloying elements play important roles both in the loss of hot ductility and in the enormous increase of deformation activation energy for the TRIP980 steel.

Quantum molecular dynamics simulation of structural and thermodynamic properties of NiAl

NASA Astrophysics Data System (ADS)

Karchevskaya, E. S.; Minakov, D. V.; Levashov, P. R.

2018-01-01

In this work, structural and thermodynamic properties of a solid and liquid Ni-Al compound are studied using an ab initio method of quantum molecular dynamics (QMD). Simulations were carried out in 700-3000 K temperature range at atmospheric pressure. Radial distribution functions are analyzed to determine the presence of Ni-Al chemical bonds. Diffusion coefficients for individual components are also calculated. Another goal of this work is the investigation of the reaction propagation in thermally-initiated Ni-Al foils. For this purpose, we performed QMD simulations of Ni-Al layers in the microcanonical ensemble. An exothermic reaction between the solid Ni-Al layers is observed in our simulations at temperature less than the melting temperatures of the components.

Dynamics and complexity of body temperature in preterm infants nursed in incubators

PubMed Central

Jost, Kerstin; Pramana, Isabelle; Delgado-Eckert, Edgar; Kumar, Nitin; Datta, Alexandre N.; Frey, Urs; Schulzke, Sven M.

2017-01-01

Background Poor control of body temperature is associated with mortality and major morbidity in preterm infants. We aimed to quantify its dynamics and complexity to evaluate whether indices from fluctuation analyses of temperature time series obtained within the first five days of life are associated with gestational age (GA) and body size at birth, and presence and severity of typical comorbidities of preterm birth. Methods We recorded 3h-time series of body temperature using a skin electrode in incubator-nursed preterm infants. We calculated mean and coefficient of variation of body temperature, scaling exponent alpha (Talpha) derived from detrended fluctuation analysis, and sample entropy (TSampEn) of temperature fluctuations. Data were analysed by multilevel multivariable linear regression. Results Data of satisfactory technical quality were obtained from 285/357 measurements (80%) in 73/90 infants (81%) with a mean (range) GA of 30.1 (24.0–34.0) weeks. We found a positive association of Talpha with increasing levels of respiratory support after adjusting for GA and birth weight z-score (p<0.001; R2 = 0.38). Conclusion Dynamics and complexity of body temperature in incubator-nursed preterm infants show considerable associations with GA and respiratory morbidity. Talpha may be a useful marker of autonomic maturity and severity of disease in preterm infants. PMID:28448569

Dynamics and complexity of body temperature in preterm infants nursed in incubators.

PubMed

Jost, Kerstin; Pramana, Isabelle; Delgado-Eckert, Edgar; Kumar, Nitin; Datta, Alexandre N; Frey, Urs; Schulzke, Sven M

2017-01-01

Poor control of body temperature is associated with mortality and major morbidity in preterm infants. We aimed to quantify its dynamics and complexity to evaluate whether indices from fluctuation analyses of temperature time series obtained within the first five days of life are associated with gestational age (GA) and body size at birth, and presence and severity of typical comorbidities of preterm birth. We recorded 3h-time series of body temperature using a skin electrode in incubator-nursed preterm infants. We calculated mean and coefficient of variation of body temperature, scaling exponent alpha (Talpha) derived from detrended fluctuation analysis, and sample entropy (TSampEn) of temperature fluctuations. Data were analysed by multilevel multivariable linear regression. Data of satisfactory technical quality were obtained from 285/357 measurements (80%) in 73/90 infants (81%) with a mean (range) GA of 30.1 (24.0-34.0) weeks. We found a positive association of Talpha with increasing levels of respiratory support after adjusting for GA and birth weight z-score (p<0.001; R2 = 0.38). Dynamics and complexity of body temperature in incubator-nursed preterm infants show considerable associations with GA and respiratory morbidity. Talpha may be a useful marker of autonomic maturity and severity of disease in preterm infants.

Study of the structural phase transitions of (CH 3NH 3) 3Sb 2Cl 9 (MACA) and (CH 3NH 3) 3Bi 2Cl 9 (MACB) by infrared spectroscopy

NASA Astrophysics Data System (ADS)

Bator, G.; Jakubas, R.; Malarski, Z.

1991-06-01

Infrared spectra of polycrystalline (CH 3NH 3) 3Sb 2Cl 9 and (CH 3NH 3) 3Bi 2Cl 9 have been studied in the temperature range 90-300 K. A systematic temperature dependence study of the internal modes has been carried out. We discuss the effects of the dynamic state of methylammonium (MA) cations on their vibrational spectra. The results show that the dynamics of MA cations in both compounds is similar in higher (about 300 K) and lower temperature (in the vicinity of 100 K) regions. Substantial differences are revealed in the intermediate temperature interval. The results are in good agreement with earlier dielectric, calorimetric and 1H NMR studies.

Small influence of magnetic ordering on lattice dynamics in TaFe 1.25 Te 3

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

Opačić, M.; Lazarević, N.; Tanasković, D.

2017-11-16

Raman scattering spectra of zigzag spin chain TaFe 1.25Te 3 single crystal are presented in a temperature range from 80 to 300 K. Nine Raman active modes of A g and B g symmetry are clearly observed and assigned by probing different scattering channels, which is confirmed by lattice dynamics calculations. Temperature dependence of the Raman modes linewidth is mainly governed by the lattice anharmonicity. The only deviation from the conventional behavior is observed for A g symmetry modes in a vicinity of the magnetic phase transition at T N ≈ 200 K. This implies that the electron-phonon interaction weaklymore » changes with temperature and magnetic ordering, whereas small changes in the spectra near the critical temperature can be ascribed to spin fluctuations.« less

Molecular Insight into the Slipperiness of Ice.

PubMed

Weber, Bart; Nagata, Yuki; Ketzetzi, Stefania; Tang, Fujie; Smit, Wilbert J; Bakker, Huib J; Backus, Ellen H G; Bonn, Mischa; Bonn, Daniel

2018-05-16

Measurements of the friction coefficient of steel-on-ice over a large temperature range reveal very high friction at low temperatures (-100 °C) and a steep decrease in the friction coefficient with increasing temperature. Very low friction is only found over the limited temperature range typical for ice skating. The strong decrease in the friction coefficient with increasing temperature exhibits Arrhenius behavior with an activation energy of E a ≈ 11.5 kJ mol -1 . Remarkably, molecular dynamics simulations of the ice-air interface reveal a very similar activation energy for the mobility of surface molecules. Weakly hydrogen-bonded surface molecules diffuse over the surface in a rolling motion, their number and mobility increasing with increasing temperature. This correlation between macroscopic friction and microscopic molecular mobility indicates that slippery ice arises from the high mobility of its surface molecules, making the ice surface smooth and the shearing of the weakly bonded surface molecules easy.

Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations.

PubMed

Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

2010-04-28

A small amplitude oscillatory shear flows with the classic characteristic of a phase shift when using non-equilibrium molecular dynamics simulations for n-hexadecane fluids. In a suitable range of strain amplitude, the fluid possesses significant linear viscoelastic behavior. Non-linear viscoelastic behavior of strain thinning, which means the dynamic modulus monotonously decreased with increasing strain amplitudes, was found at extreme strain amplitudes. Under isobaric conditions, different temperatures strongly affected the range of linear viscoelasticity and the slope of strain thinning. The fluid's phase states, containing solid-, liquid-, and gel-like states, can be distinguished through a criterion of the viscoelastic spectrum. As a result, a particular condition for the viscoelastic behavior of n-hexadecane molecules approaching that of the Rouse chain was obtained. Besides, more importantly, evidence of thermorheologically simple materials was presented in which the relaxation modulus obeys the time-temperature superposition principle. Therefore, using shift factors from the time-temperature superposition principle, the estimated Arrhenius flow activation energy was in good agreement with related experimental values. Furthermore, one relaxation modulus master curve well exhibited both transition and terminal zones. Especially regarding non-equilibrium thermodynamic states, variations in the density, with respect to frequencies, were revealed.

Evidence for thermally assisted threshold switching behavior in nanoscale phase-change memory cells

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

Le Gallo, Manuel; Athmanathan, Aravinthan; Krebs, Daniel

2016-01-14

In spite of decades of research, the details of electrical transport in phase-change materials are still debated. In particular, the so-called threshold switching phenomenon that allows the current density to increase steeply when a sufficiently high voltage is applied is still not well understood, even though there is wide consensus that threshold switching is solely of electronic origin. However, the high thermal efficiency and fast thermal dynamics associated with nanoscale phase-change memory (PCM) devices motivate us to reassess a thermally assisted threshold switching mechanism, at least in these devices. The time/temperature dependence of the threshold switching voltage and current inmore » doped Ge{sub 2}Sb{sub 2}Te{sub 5} nanoscale PCM cells was measured over 6 decades in time at temperatures ranging from 40 °C to 160 °C. We observe a nearly constant threshold switching power across this wide range of operating conditions. We also measured the transient dynamics associated with threshold switching as a function of the applied voltage. By using a field- and temperature-dependent description of the electrical transport combined with a thermal feedback, quantitative agreement with experimental data of the threshold switching dynamics was obtained using realistic physical parameters.« less

Circumpolar dynamics of a marine top-predator track ocean warming rates.

PubMed

Descamps, Sébastien; Anker-Nilssen, Tycho; Barrett, Robert T; Irons, David B; Merkel, Flemming; Robertson, Gregory J; Yoccoz, Nigel G; Mallory, Mark L; Montevecchi, William A; Boertmann, David; Artukhin, Yuri; Christensen-Dalsgaard, Signe; Erikstad, Kjell-Einar; Gilchrist, H Grant; Labansen, Aili L; Lorentsen, Svein-Håkon; Mosbech, Anders; Olsen, Bergur; Petersen, Aevar; Rail, Jean-Francois; Renner, Heather M; Strøm, Hallvard; Systad, Geir H; Wilhelm, Sabina I; Zelenskaya, Larisa

2017-09-01

Global warming is a nonlinear process, and temperature may increase in a stepwise manner. Periods of abrupt warming can trigger persistent changes in the state of ecosystems, also called regime shifts. The responses of organisms to abrupt warming and associated regime shifts can be unlike responses to periods of slow or moderate change. Understanding of nonlinearity in the biological responses to climate warming is needed to assess the consequences of ongoing climate change. Here, we demonstrate that the population dynamics of a long-lived, wide-ranging marine predator are associated with changes in the rate of ocean warming. Data from 556 colonies of black-legged kittiwakes Rissa tridactyla distributed throughout its breeding range revealed that an abrupt warming of sea-surface temperature in the 1990s coincided with steep kittiwake population decline. Periods of moderate warming in sea temperatures did not seem to affect kittiwake dynamics. The rapid warming observed in the 1990s may have driven large-scale, circumpolar marine ecosystem shifts that strongly affected kittiwakes through bottom-up effects. Our study sheds light on the nonlinear response of a circumpolar seabird to large-scale changes in oceanographic conditions and indicates that marine top predators may be more sensitive to the rate of ocean warming rather than to warming itself. © 2017 John Wiley & Sons Ltd.

Enhanced power factor via the control of structural phase transition in SnSe

PubMed Central

Yu, Hulei; Dai, Shuai; Chen, Yue

2016-01-01

Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this paper that the structural phase transition plays an important role in boosting the ZT value of SnSe in the lower-temperature range, as the Cmcm phase is found to have a much higher power factor than the Pnma phase. Furthermore, hydrostatic pressure is predicted to be extremely effective in tuning the phase transition temperature based on ab-initio molecular dynamic simulations; a remarkable decrease in the phase transition temperature is found when a hydrostatic pressure is applied. Dynamical stabilities are investigated based on phonon calculations, providing deeper insight into the pressure effects. Accurate band structures are obtained using the modified Becke-Johnson correction, allowing reliable prediction of the electrical transport properties. The effects of hydrostatic pressure on the thermal transport properties are also discussed. Hydrostatic pressure is shown to be efficient in manipulating the transport properties via the control of phase transition temperature in SnSe, paving a new path for enhancing its thermoelectric efficiency. PMID:27193260

Productivity responses of a widespread marine piscivore, Gadus morhua, to oceanic thermal extremes and trends.

PubMed

Mantzouni, Irene; MacKenzie, Brian R

2010-06-22

Climate change will have major consequences for population dynamics and life histories of marine biota as it progresses in the twenty-first century. These impacts will differ in magnitude and direction for populations within individual marine species whose geographical ranges span large gradients in latitude and temperature. Here we use meta-analytical methods to investigate how recruitment (i.e. the number of new fish produced by spawners in a given year which subsequently grow and survive to become vulnerable to fishing gear) has reacted to temperature fluctuations, and in particular to extremes of temperature, in cod populations throughout the north Atlantic. Temperature has geographically explicit effects on cod recruitment. Impacts differ depending on whether populations are located in the upper (negative effects) or in the lower (positive effects) thermal range. The probabilities of successful year-classes in populations living in warm areas is on average 34 per cent higher in cold compared with warm seasons, whereas opposite patterns exist for populations living in cold areas. These results have implications for cod dynamics, distributions and phenologies under the influence of ocean warming, particularly related to not only changes in the mean temperature, but also its variability (e.g. frequency of exceptionally cold or warm seasons).

Patterns formation in ferrofluids and solid dissolutions using stochastic models with dissipative dynamics

NASA Astrophysics Data System (ADS)

Morales, Marco A.; Fernández-Cervantes, Irving; Agustín-Serrano, Ricardo; Anzo, Andrés; Sampedro, Mercedes P.

2016-08-01

A functional with interactions short-range and long-range low coarse-grained approximation is proposed. This functional satisfies models with dissipative dynamics A, B and the stochastic Swift-Hohenberg equation. Furthermore, terms associated with multiplicative noise source are added in these models. These models are solved numerically using the method known as fast Fourier transform. Results of the spatio-temporal dynamic show similarity with respect to patterns behaviour in ferrofluids phases subject to external fields (magnetic, electric and temperature), as well as with the nucleation and growth phenomena present in some solid dissolutions. As a result of the multiplicative noise effect over the dynamic, some microstructures formed by changing solid phase and composed by binary alloys of Pb-Sn, Fe-C and Cu-Ni, as well as a NiAl-Cr(Mo) eutectic composite material. The model A for active-particles with a non-potential term in form of quadratic gradient explain the formation of nanostructured particles of silver phosphate. With these models is shown that the underlying mechanisms in the patterns formation in all these systems depends of: (a) dissipative dynamics; (b) the short-range and long-range interactions and (c) the appropiate combination of quadratic and multiplicative noise terms.

Effects of thinning on temperature dynamics and mountain pine beetle activity in a lodgepole pine stand

Treesearch

Dale L. Bartos; Gordon D. Booth

1994-01-01

Temperature measurements were made to better understand the role of microclimate on mountain pine beetle, Dendroctonus ponderosae Hopkins (Coleoptera: Scolytidae), activity as a result of thinning lodgepole pine stands. Sampling was done over 61 days on the north slope of the Unita Mountain Range in northeastern Utah. Principal components analysis was applied to all...

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

Podlivaev, A. I., E-mail: AIPodlivayev@mephi.ru; Openov, L. A.

The initial stage of hydrogen desorption from fully hydrogenated carbon nanotubes (3.0) and (2.2) is numerically studied by the molecular dynamics method. The temperature dependence of the desorption rate is directly determined at T = 1800–2500 K. The characteristic desorption times are determined at temperatures outside this range by extrapolation. It is shown that hydrogen desorption leads to the appearance of electronic states in the band gap.

The characterisation of atomic structure and glass-forming ability of the Zr-Cu-Co metallic glasses studied by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Celtek, M.; Sengul, S.

2018-03-01

In the present work, the glass formation process and structural properties of Zr50Cu50-xCox (0 ≤ x ≤ 50) bulk metallic glasses were investigated by a molecular dynamics simulation with the many body tight-binding potentials. The evolution of structure and glass formation process with temperature were discussed using the coordination number, the radial distribution functions, the volume-temperature curve, icosahedral short-range order, glass transition temperature, Voronoi analysis, Honeycutt-Andersen pair analysis technique and the distribution of bond-angles. Results indicate that adding Co causes similar responses on the nature of the Zr50Cu50-xCox (0 ≤ x ≤ 50) alloys except for higher glass transition temperature and ideal icosahedral type ordered local atomic environment. Also, the differences of the atomic radii play the key role in influencing the atomic structure of these alloys. Both Cu and Co atoms play a significant role in deciding the chemical and topological short-range orders of the Zr50Cu50-xCox ternary liquids and amorphous alloys. The glass-forming ability of these alloys is supported by the experimental observations reported in the literature up to now.

Effect of strain rate and temperature on mechanical properties of selected building Polish steels

NASA Astrophysics Data System (ADS)

Moćko, Wojciech; Kruszka, Leopold

2015-09-01

Currently, the computer programs of CAD type are basic tool for designing of various structures under impact loading. Application of the numerical calculations allows to substantially reduce amount of time required for the design stage of such projects. However, the proper use of computer aided designing technique requires input data for numerical software including elastic-plastic models of structural materials. This work deals with the constitutive model developed by Rusinek and Klepaczko (RK) applied for the modelling of mechanical behaviour of selected grades structural St0S, St3SX, 18GS and 34GS steels and presents here results of experimental and empirical analyses to describe dynamic elastic-plastic behaviours of tested materials at wide range of temperature. In order to calibrate the RK constitutive model, series of compression tests at wide range of strain rates, including static, quasi-static and dynamic investigations at lowered, room and elevated temperatures, were carried out using two testing stands: servo-hydraulic machine and split Hopkinson bar. The results were analysed to determine influence of temperature and strain rate on visco-plastic response of tested steels, and show good correlation with experimental data.

Determination of the glass-transition temperature of proteins from a viscometric approach.

PubMed

Monkos, Karol

2015-03-01

All fully hydrated proteins undergo a distinct change in their dynamical properties at glass-transition temperature Tg. To determine indirectly this temperature for dry albumins, the viscosity measurements of aqueous solutions of human, equine, ovine, porcine and rabbit serum albumin have been conducted at a wide range of concentrations and at temperatures ranging from 278 K to 318 K. Viscosity-temperature dependence of the solutions is discussed on the basis of the three parameters equation resulting from Avramov's model. One of the parameter in the Avramov's equation is the glass-transition temperature. For all studied albumins, Tg of a solution monotonically increases with increasing concentration. The glass-transition temperature of a solution depends both on Tg for a dissolved dry protein Tg,p and water Tg,w. To obtain Tg,p for each studied albumin the modified Gordon-Taylor equation was applied. This equation describes the dependence of Tg of a solution on concentration, and Tg,p and a parameter depending on the strength of the protein-solvent interaction are the fitting parameters. Thus determined the glass-transition temperature for the studied dry albumins is in the range (215.4-245.5)K. Copyright © 2014 Elsevier B.V. All rights reserved.

Spatial heterogeneity in ecologically important climate variables at coarse and fine scales in a high-snow mountain landscape.

PubMed

Ford, Kevin R; Ettinger, Ailene K; Lundquist, Jessica D; Raleigh, Mark S; Hille Ris Lambers, Janneke

2013-01-01

Climate plays an important role in determining the geographic ranges of species. With rapid climate change expected in the coming decades, ecologists have predicted that species ranges will shift large distances in elevation and latitude. However, most range shift assessments are based on coarse-scale climate models that ignore fine-scale heterogeneity and could fail to capture important range shift dynamics. Moreover, if climate varies dramatically over short distances, some populations of certain species may only need to migrate tens of meters between microhabitats to track their climate as opposed to hundreds of meters upward or hundreds of kilometers poleward. To address these issues, we measured climate variables that are likely important determinants of plant species distributions and abundances (snow disappearance date and soil temperature) at coarse and fine scales at Mount Rainier National Park in Washington State, USA. Coarse-scale differences across the landscape such as large changes in elevation had expected effects on climatic variables, with later snow disappearance dates and lower temperatures at higher elevations. However, locations separated by small distances (∼20 m), but differing by vegetation structure or topographic position, often experienced differences in snow disappearance date and soil temperature as great as locations separated by large distances (>1 km). Tree canopy gaps and topographic depressions experienced later snow disappearance dates than corresponding locations under intact canopy and on ridges. Additionally, locations under vegetation and on topographic ridges experienced lower maximum and higher minimum soil temperatures. The large differences in climate we observed over small distances will likely lead to complex range shift dynamics and could buffer species from the negative effects of climate change.

Spatial Heterogeneity in Ecologically Important Climate Variables at Coarse and Fine Scales in a High-Snow Mountain Landscape

PubMed Central

Ford, Kevin R.; Ettinger, Ailene K.; Lundquist, Jessica D.; Raleigh, Mark S.; Hille Ris Lambers, Janneke

2013-01-01

Climate plays an important role in determining the geographic ranges of species. With rapid climate change expected in the coming decades, ecologists have predicted that species ranges will shift large distances in elevation and latitude. However, most range shift assessments are based on coarse-scale climate models that ignore fine-scale heterogeneity and could fail to capture important range shift dynamics. Moreover, if climate varies dramatically over short distances, some populations of certain species may only need to migrate tens of meters between microhabitats to track their climate as opposed to hundreds of meters upward or hundreds of kilometers poleward. To address these issues, we measured climate variables that are likely important determinants of plant species distributions and abundances (snow disappearance date and soil temperature) at coarse and fine scales at Mount Rainier National Park in Washington State, USA. Coarse-scale differences across the landscape such as large changes in elevation had expected effects on climatic variables, with later snow disappearance dates and lower temperatures at higher elevations. However, locations separated by small distances (∼20 m), but differing by vegetation structure or topographic position, often experienced differences in snow disappearance date and soil temperature as great as locations separated by large distances (>1 km). Tree canopy gaps and topographic depressions experienced later snow disappearance dates than corresponding locations under intact canopy and on ridges. Additionally, locations under vegetation and on topographic ridges experienced lower maximum and higher minimum soil temperatures. The large differences in climate we observed over small distances will likely lead to complex range shift dynamics and could buffer species from the negative effects of climate change. PMID:23762277

Structure in sheared supercooled liquids: Dynamical rearrangements of an effective system of icosahedra.

PubMed

Pinney, Rhiannon; Liverpool, Tanniemola B; Royall, C Patrick

2016-12-21

We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of particles organized into icosahedra under simple steady state shear. We recast this glassformer as an effective system of icosahedra [Pinney et al., J. Chem. Phys. 143, 244507 (2015)]. From the observed population of icosahedra in each steady state, we obtain an effective temperature which is linearly dependent on the shear rate in the range considered. Upon shear banding, the system separates into a region of high shear rate and a region of low shear rate. The effective temperatures obtained in each case show that the low shear regions correspond to a significantly lower temperature than the high shear regions. Taking a weighted average of the effective temperature of these regions (weight determined by region size) yields an estimate of the effective temperature which compares well with an effective temperature based on the global mesocluster population of the whole system.

The dynamic compressive behavior and constitutive modeling of D1 railway wheel steel over a wide range of strain rates and temperatures

NASA Astrophysics Data System (ADS)

Jing, Lin; Su, Xingya; Zhao, Longmao

The dynamic compressive behavior of D1 railway wheel steel at high strain rates was investigated using a split Hopkinson pressure bar (SHPB) apparatus. Three types of specimens, which were derived from the different positions (i.e., the rim, web and hub) of a railway wheel, were tested over a wide range of strain rates from 10-3 s-1 to 2.4 × 103 s-1 and temperatures from 213 K to 973 K. Influences of the strain rate and temperature on flow stress were discussed, and rate- and temperature-dependent constitutive relationships were assessed by the Cowper-Symonds model, Johnson-Cook model and a physically-based model, respectively. The experimental results show that the compressive true stress versus true strain response of D1 wheel steel is strain rate-dependent, and the strain hardening rate during the plastic flow stage decreases with the elevation of strain rate. Besides, the D1 wheel steel displays obvious temperature-dependence, and the third-type strain aging (3rd SA) is occurred at the temperature region of 673-973 K at a strain rate of ∼1500 s-1. Comparisons of experimental results with theoretical predictions indicate that the physically-based model has a better prediction capability for the 3rd SA characteristic of the tested D1 wheel steel.

Characteristics of III-nitride based laser diode employed for short range underwater wireless optical communications

NASA Astrophysics Data System (ADS)

Xue, Bin; Liu, Zhe; Yang, Jie; Feng, Liangsen; Zhang, Ning; Wang, Junxi; Li, Jinmin

2018-03-01

An off-the-shelf green laser diode (LD) was measured to investigate its temperature dependent characteristics. Performance of the device was severely restricted by rising temperature in terms of increasing threshold current and decreasing modulation bandwidth. The observation reveals that dynamic characteristics of the LD is sensitive to temperature. Influence of light attenuation on the modulation bandwidth of the green LD was also studied. The impact of light attenuation on the modulation bandwidth of the LD in short and low turbid water channel was not obvious while slight difference in modulation bandwidth under same injection level was observed between water channel and free space even at short range.

Microspatial ecotone dynamics at a shifting range limit: plant–soil variation across salt marsh–mangrove interfaces

USGS Publications Warehouse

Yando, Erik S.; Osland, Michael J.; Hester, Mark H.

2018-01-01

Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh–mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant–soil dynamics across the salt marsh–mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

Microspatial ecotone dynamics at a shifting range limit: plant-soil variation across salt marsh-mangrove interfaces.

PubMed

Yando, E S; Osland, M J; Hester, M W

2018-05-01

Ecotone dynamics and shifting range limits can be used to advance our understanding of the ecological implications of future range expansions in response to climate change. In the northern Gulf of Mexico, the salt marsh-mangrove ecotone is an area where range limits and ecotone dynamics can be studied in tandem as recent decreases in winter temperature extremes have allowed for mangrove expansion at the expense of salt marsh. In this study, we assessed aboveground and belowground plant-soil dynamics across the salt marsh-mangrove ecotone quantifying micro-spatial patterns in horizontal extent. Specifically, we studied vegetation and rooting dynamics of large and small trees, the impact of salt marshes (e.g. species and structure) on mangroves, and the influence of vegetation on soil properties along transects from underneath the mangrove canopy into the surrounding salt marsh. Vegetation and rooting dynamics differed in horizontal reach, and there was a positive relationship between mangrove tree height and rooting extent. We found that the horizontal expansion of mangrove roots into salt marsh extended up to eight meters beyond the aboveground boundary. Variation in vegetation structure and local hydrology appear to control mangrove seedling dynamics. Finally, soil carbon density and organic matter did not differ within locations across the salt marsh-mangrove interface. By studying aboveground and belowground variation across the ecotone, we can better predict the ecological effects of continued range expansion in response to climate change.

A dynamic model for plant growth: validation study under changing temperatures

NASA Technical Reports Server (NTRS)

Wann, M.; Raper, C. D. Jr; Raper CD, J. r. (Principal Investigator)

1984-01-01

A dynamic simulation model to describe vegetative growth of plants, for which some functions and parameter values have been estimated previously by optimization search techniques and numerical experimentation based on data from constant temperature experiments, is validated under conditions of changing temperatures. To test the predictive capacity of the model, dry matter accumulation in the leaves, stems, and roots of tobacco plants (Nicotiana tabacum L.) was measured at 2- or 3-day intervals during a 5-week period when temperatures in controlled-environment rooms were programmed for changes at weekly and daily intervals and in ascending or descending sequences within a range of 14 to 34 degrees C. Simulations of dry matter accumulation and distribution were carried out using the programmed changes for experimental temperatures and compared with the measured values. The agreement between measured and predicted values was close and indicates that the temperature-dependent functional forms derived from constant-temperature experiments are adequate for modelling plant growth responses to conditions of changing temperatures with switching intervals as short as 1 day.

Dynamics of confined reactive water in smectite clay-zeolite composites.

PubMed

Pitman, Michael C; van Duin, Adri C T

2012-02-15

The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300-647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)(2)·nH(2)O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy.

Dynamic quadrupole interactions in semiconductors

NASA Astrophysics Data System (ADS)

Dang, Thien Thanh; Schell, Juliana; Lupascu, Doru C.; Vianden, Reiner

2018-04-01

The time differential perturbed angular correlation, TDPAC, technique has been used for several decades to study electric quadrupole hyperfine interactions in semiconductors such as dynamic quadrupole interactions (DQI) resulting from after-effects of the nuclear decay as well as static quadrupole interactions originating from static defects around the probe nuclei such as interstitial ions, stresses in the crystalline structure, and impurities. Nowadays, the quality of the available semiconductor materials is much better, allowing us to study purely dynamic interactions. We present TDPAC measurements on pure Si, Ge, GaAs, and InP as a function of temperature between 12 K and 110 K. The probe 111In (111Cd) was used. Implantation damage was recovered by thermal annealing. Si experienced the strongest DQI with lifetime, τg, increasing with rising temperature, followed by Ge. In contrast, InP and GaAs, which have larger band gaps and less electron concentration than Si and Ge in the same temperature range, presented no DQI. The results obtained also allow us to conclude that indirect band gap semiconductors showed the dynamic interaction, whereas the direct band gap semiconductors, restricted to GaAs and InP, did not.

A blood-mimicking fluid for particle image velocimetry with silicone vascular models

NASA Astrophysics Data System (ADS)

Yousif, Majid Y.; Holdsworth, David W.; Poepping, Tamie L.

2011-03-01

For accurate particle image velocimetry measurements in hemodynamics studies, it is important to use a fluid with a refractive index ( n) matching that of the vascular models (phantoms) and ideally a dynamic viscosity matching human blood. In this work, a blood-mimicking fluid (BMF) composed of water, glycerol, and sodium iodide was formulated for a range of refractive indices to match most common silicone elastomers ( n = 1.40-1.43) and with corresponding dynamic viscosity within the average cited range of healthy human blood (4.4 ± 0.5 cP). Both refractive index and viscosity were attained at room temperature (22.2 ± 0.2°C), which eliminates the need for a temperature-control system. An optimally matched BMF, suitable for use in a vascular phantom ( n = 1.4140 ± 0.0008, Sylgard 184), was demonstrated with composition (by weight) of 47.38% water, 36.94% glycerol (44:56 glycerol-water ratio), and 15.68% sodium iodide salt, resulting in a dynamic viscosity of 4 .31 ± 0 .03 cP.

Measurement of high-dynamic range x-ray Thomson scattering spectra for the characterization of nano-plasmas at LCLS

DOE PAGES

MacDonald, M. J.; Gorkhover, T.; Bachmann, B.; ...

2016-08-08

Atomic clusters can serve as ideal model systems for exploring ultrafast (~100 fs) laser-driven ionization dynamics of dense matter on the nanometer scale. Resonant absorption of optical laser pulses enables heating to temperatures on the order of 1 keV at near solid density conditions. To date, direct probing of transient states of such nano plasmas was limited to coherent x-ray imaging. Here we present the first measurement of spectrally-resolved incoherent x-ray scattering from clusters, enabling measurements of transient temperature, densities and ionization. Single shot x-ray Thomson scatterings signals were recorded at 120 Hz using a crystal spectrometer in combination withmore » a single-photon counting and energy-dispersive pnCCD. A precise pump laser collimation scheme enabled recording near background-free scattering spectra from Ar clusters with an unprecedented dynamic range of more than 3 orders of magnitude. As a result, such measurements are important for understanding collective effects in laser-matter interactions on femtosecond timescales, opening new routes for the development of schemes for their ultrafast control.« less

Measurement of high-dynamic range x-ray Thomson scattering spectra for the characterization of nano-plasmas at LCLS

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

MacDonald, M. J., E-mail: macdonm@umich.edu; SLAC National Accelerator Laboratory, Menlo Park, California 94025; Gorkhover, T.

2016-11-15

Atomic clusters can serve as ideal model systems for exploring ultrafast (∼100 fs) laser-driven ionization dynamics of dense matter on the nanometer scale. Resonant absorption of optical laser pulses enables heating to temperatures on the order of 1 keV at near solid density conditions. To date, direct probing of transient states of such nano-plasmas was limited to coherent x-ray imaging. Here we present the first measurement of spectrally resolved incoherent x-ray scattering from clusters, enabling measurements of transient temperature, densities, and ionization. Single shot x-ray Thomson scattering signals were recorded at 120 Hz using a crystal spectrometer in combination withmore » a single-photon counting and energy-dispersive pnCCD. A precise pump laser collimation scheme enabled recording near background-free scattering spectra from Ar clusters with an unprecedented dynamic range of more than 3 orders of magnitude. Such measurements are important for understanding collective effects in laser-matter interactions on femtosecond time scales, opening new routes for the development of schemes for their ultrafast control.« less

Temperature Dependence of the Thermal Conductivity of Single Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, Mohamed A.; Srivastava, Deepak

2000-01-01

The thermal conductivity of several single wall carbon nanotubes (CNT) has been calculated over a temperature range of 100-500 K using molecular dynamics simulations with Tersoff-Brenner potential for C-C interactions. In all cases, starting from similar values at 100K, thermal conductivities show a peaking behavior before falling off at higher temperatures. The peak position shifts to higher temperatures for nanotubes of larger diameter, and no significant dependence on the tube chirality is observed. It is shown that this phenomenon is due to onset of Umklapp scattering, which shifts to higher temperatures for nanotubes of larger diameter.

Observation of Dipolar Spin-Exchange Interactions with Polar Molecules in a Lattice

DTIC Science & Technology

2013-01-01

extend beyond nearest neighbours. This allows coherent spin dynamics to persist even for gases with relatively high entropy and low lattice filling...dynamics to persist even for gases with relatively high entropy and low lat- tice filling. While measured effects of dipolar interactions in ultracold...limits superexchange to nearest-neighbor interactions and requires extremely low temperature and entropy . In contrast, long-range dipolar

Changes in the anisotropy of oriented membrane dynamics induced by myelin basic protein

NASA Astrophysics Data System (ADS)

Natali, F.; Gliozzi, A.; Rolandi, R.; Relini, A.; Cavatorta, P.; Deriu, A.; Fasano, A.; Riccio, P.

We report recent results showing the evidence of the effect induced by physiological amounts of myelin basic protein (MBP) on the dynamics of dimyristoyl L-a-phosphatidic acid (DMPA) membranes. Incoherent elastic neutron scattering scans, performed over a wide temperature range, have shown that the anisotropy of motions in oriented membranes is significantly enhanced by the presence of MBP.

Seasonal temperature and precipitation regulate brook trout young-of-the-year abundance and population dynamics

USGS Publications Warehouse

Kanno, Yoichiro; Pregler, Kasey C.; Hitt, Nathaniel P.; Letcher, Benjamin H.; Hocking, Daniel; Wofford, John E.B.

2015-01-01

Our results indicate that YOY abundance is a key driver of brook trout population dynamics that is mediated by seasonal weather patterns. A reliable assessment of climate change impacts on brook trout needs to account for how alternations in seasonal weather patterns impact YOY abundance and how such relationships may differ across the range of brook trout distribution.

Maxwell-Stefan diffusion and dynamical correlation in molten LiF-KF: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Jain, Richa Naja; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

2016-05-01

In this work our main objective is to compute Dynamical correlations, Onsager coefficients and Maxwell-Stefan (MS) diffusivities for molten salt LiF-KF mixture at various thermodynamic states through Green-Kubo formalism for the first time. The equilibrium molecular dynamics (MD) simulations were performed using BHM potential for LiF-KF mixture. The velocity autocorrelations functions involving Li ions reflect the endurance of cage dynamics or backscattering with temperature. The magnitude of Onsager coefficients for all pairs increases with increase in temperature. Interestingly most of the Onsager coefficients has almost maximum magnitude at the eutectic composition indicating the most dynamic character of the eutectic mixture. MS diffusivity hence diffusion for all ion pairs increases in the system with increasing temperature. Smooth variation of the diffusivity values denies any network formation in the mixture. Also, the striking feature is the noticeable concentration dependence of MS diffusivity between cation-cation pair, ĐLi-K which remains negative for most of the concentration range but changes sign to become positive for higher LiF concentration. The negative MS diffusivity is acceptable as it satisfies the non-negative entropy constraint governed by 2nd law of thermodynamics. This high diffusivity also vouches the candidature of molten salt as a coolant.

Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

NASA Astrophysics Data System (ADS)

Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

1995-04-01

The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

Atmospheric dynamics and habitability range in Earth-like aquaplanets obliquity simulations

NASA Astrophysics Data System (ADS)

Nowajewski, Priscilla; Rojas, M.; Rojo, P.; Kimeswenger, S.

2018-05-01

We present the evolution of the atmospheric variables that affect planetary climate by increasing the obliquity by using a general circulation model (PlaSim) coupled to a slab ocean with mixed layer flux correction. We increase the obliquity between 30° and 90° in 16 aquaplanets with liquid sea surface and perform the simulation allowing the sea ice cover formation to be a consequence of its atmospheric dynamics. Insolation is maintained constant in each experiment, but changing the obliquity affects the radiation budget and the large scale circulation. Earth-like atmospheric dynamics is observed for planets with obliquity under 54°. Above this value, the latitudinal temperature gradient is reversed giving place to a new regime of jet streams, affecting the shape of Hadley and Ferrel cells and changing the position of the InterTropical Convergence Zone. As humidity and high temperatures determine Earth's habitability, we introduce the wet bulb temperature as an atmospheric index of habitability for Earth-like aquaplanets with above freezing temperatures. The aquaplanets are habitable all year round at all latitudes for values under 54°; above this value habitability decreases toward the poles due to high temperatures.

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

PubMed

Cendagorta, Joseph R; Powers, Anna; Hele, Timothy J H; Marsalek, Ondrej; Bačić, Zlatko; Tuckerman, Mark E

2016-11-30

Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H 2 and D 2 diffusion through a hexagonal face shared by two large cages of clathrate hydrates over a wide range of temperatures. Path integral molecular dynamics simulations are used to compute the free-energy profiles for the diffusion of H 2 and D 2 as a function of temperature. Ring polymer molecular dynamics rate theory, incorporating both exact quantum statistics and approximate quantum dynamical effects, is utilized in the calculations of the H 2 and D 2 diffusion rates in a broad temperature interval. We find that the shape of the quantum free-energy profiles and their height relative to the classical free energy barriers at a given temperature, as well as the rate of diffusion, are strongly affected by competing quantum effects: above 25 K, zero-point energy (ZPE) perpendicular to the reaction path for diffusion between cavities decreases the quantum rate compared to the classical rate, whereas at lower temperatures tunneling outcompetes the ZPE and as a result the quantum rate is greater than the classical rate.

An experimental study on rheological behavior of a nanofluid containing oxide nanoparticle and proposing a new correlation

NASA Astrophysics Data System (ADS)

Saeedi, Amir Hussein; Akbari, Mohammad; Toghraie, Davood

2018-05-01

In this paper, the nanofluid dynamic viscosity composed of CeO2- Ethylene Glycol is examined within 25-50 °C with 5 °C intervals and at six volume fractions (0.05, 0.1, 0.2, 0.4, 0.8 and 1.2%) experimentally. The nanofluid was exposed to ultrasound waves for various durations to study the effect of this parameter on dynamic viscosity of the fluid. We found that at a constant temperature, nanofluid viscosity increases with increases in the volume fraction of the nanoparticles. Also, at a given volume fraction, nanofluid viscosity decreases when temperature is increased. Maximum increase in nanofluid viscosity compared to the base fluid viscosity occurs at 25 °C and volume fraction of 1.2%. It can be inferred that the obtained mathematical relationship is a suitable predicting model for estimating dynamic viscosity of CeO2- Ethylene Glycol (EG) at different volume fractions and temperatures and its results are consistent to laboratory results in the set volume fraction and temperature ranges.

Ab initio molecular dynamics study of high-pressure melting of beryllium oxide

PubMed Central

Li, Dafang; Zhang, Ping; Yan, Jun

2014-01-01

We investigate, through first-principles molecular dynamics simulations, the high-pressure melting of BeO in the range 0 ≤ p ≤ 100 GPa. The wurtzite (WZ), zinc blend (ZB), and rocksalt (RS) phases of BeO are considered. It is shown that below 40 GPa, the melting temperature for the WZ phase is higher than that for the ZB and RS phases. When the pressure is beyond 66 GPa, the melting temperature for the RS phase is the highest one, in consistent with the previously reported phase diagram calculated within the quasiharmonic approximation. We find that in the medium pressure range between 40 to 66 GPa, the ZB melting data are very close to those of RS, which results from the fact that the ZB structure first transforms to RS phase before melting. The ZB-RS-liquid phase transitions have been observed directly during the molecular dynamics runs and confirmed using the pair correlation functions analysis. In addition, we propose the melting curve of BeO in the form Tm = 2696.05 (1 + P/24.67)0.42, the zero-pressure value of 2696.05 K falling into the experimental data range of 2693 ~ 2853 K. PMID:24759594

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.

Spreading of correlations in the Falicov-Kimball model

NASA Astrophysics Data System (ADS)

Herrmann, Andreas J.; Antipov, Andrey E.; Werner, Philipp

2018-04-01

We study dynamical properties of the one- and two-dimensional Falicov-Kimball model using lattice Monte Carlo simulations. In particular, we calculate the spreading of charge correlations in the equilibrium model and after an interaction quench. The results show a reduction of the light-cone velocity with interaction strength at low temperature, while the phase velocity increases. At higher temperature, the initial spreading is determined by the Fermi velocity of the noninteracting system and the maximum range of the correlations decreases with increasing interaction strength. Charge order correlations in the disorder potential enhance the range of the correlations. We also use the numerically exact lattice Monte Carlo results to benchmark the accuracy of equilibrium and nonequilibrium dynamical cluster approximation calculations. It is shown that the bias introduced by the mapping to a periodized cluster is substantial, and that from a numerical point of view, it is more efficient to simulate the lattice model directly.

Soil thermal dynamics, snow cover, and frozen depth under five temperature treatments in an ombrotrophic bog: Constrained forecast with data assimilation: Forecast With Data Assimilation

DOE PAGES

Huang, Yuanyuan; Jiang, Jiang; Ma, Shuang; ...

2017-08-18

We report that accurate simulation of soil thermal dynamics is essential for realistic prediction of soil biogeochemical responses to climate change. To facilitate ecological forecasting at the Spruce and Peatland Responses Under Climatic and Environmental change site, we incorporated a soil temperature module into a Terrestrial ECOsystem (TECO) model by accounting for surface energy budget, snow dynamics, and heat transfer among soil layers and during freeze-thaw events. We conditioned TECO with detailed soil temperature and snow depth observations through data assimilation before the model was used for forecasting. The constrained model reproduced variations in observed temperature from different soil layers,more » the magnitude of snow depth, the timing of snowfall and snowmelt, and the range of frozen depth. The conditioned TECO forecasted probabilistic distributions of soil temperature dynamics in six soil layers, snow, and frozen depths under temperature treatments of +0.0, +2.25, +4.5, +6.75, and +9.0°C. Air warming caused stronger elevation in soil temperature during summer than winter due to winter snow and ice. And soil temperature increased more in shallow soil layers in summer in response to air warming. Whole ecosystem warming (peat + air warmings) generally reduced snow and frozen depths. The accuracy of forecasted snow and frozen depths relied on the precision of weather forcing. Uncertainty is smaller for forecasting soil temperature but large for snow and frozen depths. Lastly, timely and effective soil thermal forecast, constrained through data assimilation that combines process-based understanding and detailed observations, provides boundary conditions for better predictions of future biogeochemical cycles.« less

Soil thermal dynamics, snow cover, and frozen depth under five temperature treatments in an ombrotrophic bog: Constrained forecast with data assimilation: Forecast With Data Assimilation

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

Huang, Yuanyuan; Jiang, Jiang; Ma, Shuang

We report that accurate simulation of soil thermal dynamics is essential for realistic prediction of soil biogeochemical responses to climate change. To facilitate ecological forecasting at the Spruce and Peatland Responses Under Climatic and Environmental change site, we incorporated a soil temperature module into a Terrestrial ECOsystem (TECO) model by accounting for surface energy budget, snow dynamics, and heat transfer among soil layers and during freeze-thaw events. We conditioned TECO with detailed soil temperature and snow depth observations through data assimilation before the model was used for forecasting. The constrained model reproduced variations in observed temperature from different soil layers,more » the magnitude of snow depth, the timing of snowfall and snowmelt, and the range of frozen depth. The conditioned TECO forecasted probabilistic distributions of soil temperature dynamics in six soil layers, snow, and frozen depths under temperature treatments of +0.0, +2.25, +4.5, +6.75, and +9.0°C. Air warming caused stronger elevation in soil temperature during summer than winter due to winter snow and ice. And soil temperature increased more in shallow soil layers in summer in response to air warming. Whole ecosystem warming (peat + air warmings) generally reduced snow and frozen depths. The accuracy of forecasted snow and frozen depths relied on the precision of weather forcing. Uncertainty is smaller for forecasting soil temperature but large for snow and frozen depths. Lastly, timely and effective soil thermal forecast, constrained through data assimilation that combines process-based understanding and detailed observations, provides boundary conditions for better predictions of future biogeochemical cycles.« less

North American Extreme Temperature Events and Related Large Scale Meteorological Patterns: A Review of Statistical Methods, Dynamics, Modeling, and Trends

NASA Technical Reports Server (NTRS)

Grotjahn, Richard; Black, Robert; Leung, Ruby; Wehner, Michael F.; Barlow, Mathew; Bosilovich, Michael G.; Gershunov, Alexander; Gutowski, William J., Jr.; Gyakum, John R.; Katz, Richard W.;

Serrated Flow Behavior of Aisi 316l Austenitic Stainless Steel for Nuclear Reactors

NASA Astrophysics Data System (ADS)

Li, Qingshan; Shen, Yinzhong; Han, Pengcheng

2017-10-01

AISI 316L austenitic stainless steel is a candidate material for Generation IV reactors. In order to investigate the influence of temperature on serrated flow behavior, tensile tests were performed at temperatures ranging from 300 to 700 °C at an initial strain rate of 2×10-4 s-1. Another group of tensile tests were carried out at strain rates ranging from 1×10-4 to 1×10-2 s-1 at 600 °C to examine the influence of strain rates on serrated flow behavior. The steel exhibited serrated flow, suggesting the occurrence of dynamic strain ageing at 450-650°C. No plateau of yield stresses of the steel was observed at an initial strain rate of 2×10-4 s-1. The effective activation energy for serrated flow occurrence was calculated to be about 254.72 kJ/mol-1. Cr, Mn, Ni and Mo solute atoms are expected to be responsible for dynamic strain ageing at high temperatures of 450-650 °C in the steel.

Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range

NASA Astrophysics Data System (ADS)

Eggenberger, Rolf; Gerber, Stefan; Huber, Hanspeter; Searles, Debra; Welker, Marc

1992-08-01

The shear viscosity is calculated ab initio for the liquid and hypercritical state, i.e. a previously published potential for Ne 2, obtained from ab initio calculations including electron correlation, is used in classical equilibrium molecular dynamics simulations to obtain the shear viscosity from a Green-Kubo integral. The quality of the results is quite uniform over a large pressure range up to 1000 MPa and a wide temperature range from 26 to 600 K. In most cases the calculated shear viscosity deviates by less than 10% from the experimental value, in general the error being only a few percent.

Polaronic conductivity and scaling behavior of lithium iron phosphate glass

NASA Astrophysics Data System (ADS)

Banday, Azeem; Murugavel, Sevi

2018-05-01

Charge transport properties of the Lithium Iron Phosphate (LFP) glass has been investigated in a wide frequency and temperature range by means of broadband dielectric spectroscopy. The conductivity spectra has been studied on the basis of Jonscher power law for characterizing the hopping dynamics of charge carriers. The ac conductivity and scaling behavior of the LFP glass has been studied in the temperature range from 333K to 573K and frequency range from 100 mHz to 1 MHz. The conductivity isotherms of LFP glass do not superimpose upon each other by using Summerfield scaling. The structural peculiarities in the material could result in different conduction pathways giving rise to the deviation from Summerfield scaling.

B2O3/SiO2 substitution effect on structure and properties of Na2O-CaO-SrO-P2O5-SiO2 bioactive glasses from molecular dynamics simulations.

PubMed

Ren, Mengguo; Lu, Xiaonan; Deng, Lu; Kuo, Po-Hsuen; Du, Jincheng

2018-05-23

The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion and glass transition temperature, was investigated by combining experiments and molecular dynamics simulations with newly developed potentials. Both short-range (such as bond length and bond angle) and medium-range (such as polyhedral connection and ring size distribution) structures were determined as a function of glass composition. The simulation results were used to explain the experimental results for glass properties such as glass transition temperature and bioactivity. The fraction of bridging oxygen increased linearly with increasing B2O3 content, resulting in an increase in overall glass network connectivity. Ion diffusion behavior was found to be sensitive to changes in glass composition and the trend of the change with the level of substitution is also temperature dependent. The differential scanning calorimetry (DSC) results show a decrease in glass transition temperature (Tg) with increasing B2O3 content. This is explained by the increase in ion diffusion coefficient and decrease in ion diffusion energy barrier in glass melts, as suggested by high-temperature range (above Tg) ion diffusion calculations as B2O3/SiO2 substitution increases. In the low-temperature range (below Tg), the Ea for modifier ions increased with B2O3/SiO2 substitution, which can be explained by the increase in glass network connectivity. Vibrational density of states (VDOS) were calculated and show spectral feature changes as a result of the substitution. The change in bioactivity with B2O3/SiO2 substitution is discussed with the change in pH value and release of boric acid into the solution.

Temperature and pressure effects on GFP mutants: explaining spectral changes by molecular dynamics simulations and TD-DFT calculations.

PubMed

Jacchetti, Emanuela; Gabellieri, Edi; Cioni, Patrizia; Bizzarri, Ranieri; Nifosì, Riccardo

2016-05-14

By combining spectroscopic measurements under high pressure with molecular dynamics simulations and quantum mechanics calculations we investigate how sub-angstrom structural perturbations are able to tune protein function. We monitored the variations in fluorescence output of two green fluorescent protein mutants (termed Mut2 and Mut2Y, the latter containing the key T203Y mutation) subjected to pressures up to 600 MPa, at various temperatures in the 280-320 K range. By performing 150 ns molecular dynamics simulations of the protein structures at various pressures, we evidenced subtle changes in conformation and dynamics around the light-absorbing chromophore. Such changes explain the measured spectral tuning in the case of the sizable 120 cm(-1) red-shift observed for pressurized Mut2Y, but absent in Mut2. Previous work [Barstow et al., Proc. Natl. Acad. Sci. U. S. A., 2008, 105, 13362] on pressure effects on GFP also involved a T203Y mutant. On the basis of cryocooling X-ray crystallography, the pressure-induced fluorescence blue shift at low temperature (77 K) was attributed to key changes in relative conformation of the chromophore and Tyr203 phenol ring. At room temperature, however, a red shift was observed at high pressure, analogous to the one we observe in Mut2Y. Our investigation of structural variations in compressed Mut2Y also explains their result, bridging the gap between low-temperature and room-temperature high-pressure effects.

Orientational ordering of lamellar structures on closed surfaces

NASA Astrophysics Data System (ADS)

PÈ©kalski, J.; Ciach, A.

2018-05-01

Self-assembly of particles with short-range attraction and long-range repulsion interactions on a flat and on a spherical surface is compared. Molecular dynamics simulations are performed for the two systems having the same area and the density optimal for formation of stripes of particles. Structural characteristics, e.g., a cluster size distribution, a number of defects, and an orientational order parameter (OP), as well as the specific heat, are obtained for a range of temperatures. In both cases, the cluster size distribution becomes bimodal and elongated clusters appear at the temperature corresponding to the maximum of the specific heat. When the temperature decreases, orientational ordering of the stripes takes place and the number of particles per cluster or stripe increases in both cases. However, only on the flat surface, the specific heat has another maximum at the temperature corresponding to a rapid change of the OP. On the sphere, the crossover between the isotropic and anisotropic structures occur in a much broader temperature interval; the orientational order is weaker and occurs at significantly lower temperature. At low temperature, the stripes on the sphere form spirals and the defects resemble defects in the nematic phase of rods adsorbed at a sphere.

Modeling Deformation Flow Curves and Dynamic Recrystallization of BA-160 Steel During Hot Compression

NASA Astrophysics Data System (ADS)

Shahriari, Babak; Vafaei, Reza; Mohammad Sharifi, Ehsan; Farmanesh, Khosro

2018-03-01

The hot deformation behavior of a high strength low carbon steel was investigated using hot compression test at the temperature range of 850-1100 °C and under strain rates varying from 0.001 to 1 s-1. It was found that the flow curves of the steel were typical of dynamic recrystallization at the temperature of 950 °C and above; at tested strain rates lower than 1 s-1. A very good correlation between the flow stress and Zener-Hollomon parameter was obtained using a hyperbolic sine function. The activation energy of deformation was found to be around 390 kJ mol-1. The kinetics of dynamic recrystallization of the steel was studied by comparing it with a hypothetical dynamic recovery curve, and the dynamically fraction recrystallized was modeled by the Kolmogorov-Johnson-Mehl-Avrami relation. The Avrami exponent was approximately constant around 1.8, which suggested that the type of nucleation was one of site saturation on grain boundaries and edges.

Nuclear spin relaxation in Au/sup 51/V: spin dynamics of a Kondo alloy

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

Narath, A.; Follstaedt, D.

1977-01-01

The temperature dependent spin dynamics of vanadium impurities in the Kondo alloy AuV (theta/sub K/ approximately equal to 300K) have been studied by means of measurements of /sup 51/V transverse relaxation rates (T/sub 2//sup -1/) for the temperature range 1 to 260 K and vanadium concentrations of 0.2 and 0.5 at.%. Contrary to published reports, we find the quantity T/sub 2/T to increase markedly with increasing temperature. Its magnitude at 260 K (15(+-5) msec-K) exceeds the limiting low-temperature value by a factor of 10. The observed increase in T/sub 2/T indicates a large reduction in the impurity spin-correlation time, e.g.,more » tau/sub e/(theta/sub K/)/tau/sub e/(0) approximately equal to 0.2.« less

Role of temperature in the formation and growth of gold monoatomic chains: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Cortes-Huerto, R.; Sondon, T.; Saúl, A.

2013-12-01

The effect of temperature on the formation and growth of monoatomic chains is investigated by extensive molecular dynamics simulations using a semiempirical potential based on the second-moment approximation to the tight-binding Hamiltonian. Gold nanowires, with an aspect ratio of ˜13 and a cross section of ˜1 nm2, are stretched at a rate of 3 m /s in the range of temperatures 5-600 K with 50 initial configurations per temperature. A detailed study on the probability to form monoatomic chains (MACs) is presented. Two domains are apparent in our simulations: one at T <100 K, where MACs develop from crystalline disorder at the constriction, and the other at T >100 K, where MACs form as a consequence of plastic deformation of the nanowire. Our results show that the average length of the formed MACs maximizes at T =150 K, which is supported by simple energy arguments.

Temperature dependent structural and dynamical properties of liquid Cu80Si20 binary alloy

NASA Astrophysics Data System (ADS)

Suthar, P. H.; Shah, A. K.; Gajjar, P. N.

2018-05-01

Ashcroft and Langreth binary structure factor have been used to study for pair correlation function and the study of dynamical variable: velocity auto correlation functions, power spectrum and mean square displacement calculated based on the static harmonic well approximation in liquid Cu80Si20 binary alloy at wide temperature range (1140K, 1175K, 1210K, 1250K, 1373K, 1473K.). The effective interaction for the binary alloy is computed by our well established local pseudopotential along with the exchange and correction functions Sarkar et al(S). The negative dip in velocity auto correlation decreases as the various temperature is increases. For power spectrum as temperature increases, the peak of power spectrum shifts toward lower ω. Good agreement with the experiment is observed for the pair correlation functions. Velocity auto correlation showing the transferability of the local pseudopotential used for metallic liquid environment in the case of copper based binary alloys.

Liquid-to-liquid crossover in the GaIn eutectic alloy

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

Yu, Q.; Wang, X. D.; Su, Y.

Liquid-liquid crossover is promising and closely related to the atomic dynamics during heating and cooling processes. Here we reveal a reversible structural crossover in the liquid Ga85.8In14.2 eutectic alloys by using in situ synchrotron x-ray diffraction and ab initio molecular dynamics simulation. A kink always appears on the temperature dependent behaviors of density, ratio of the second peak position to the first in the pair correlation function, coordination number, heat capacity, free energy, and atomic diffusivity in the temperature range of about 400–550 K. It is likely ascribed to atomic rearrangements of Ga and In atoms from a relative randommore » packing at high temperatures to a relative nonuniform packing at low temperatures, in which In atoms prefer to have more In neighbors. This observation will promote more understanding of the liquid structure of eutectic alloys« less

Optical diode effect at spin-wave excitations in the room-temperature multiferroic BiFeO 3.

DOE PAGES

Kezsmarki, I.; Nagel, U.; Bordacs, S.; ...

2015-09-15

The ability to read and write a magnetic state current-free by an electric voltage would provide a huge technological advantage. Dynamic or optical ME effects are equally interesting, because they give rise to unidirectional light propagation as recently observed in low-temperature multiferroics. This phenomenon, if realized at room temperature, would allow the development of optical diodes which transmit unpolarized light in one, but not in the opposite, direction. Here, we report strong unidirectional transmission in the room-temperature multiferroic BiFeO 3 over the gigahertz-terahertz frequency range. The supporting theory attributes the observed unidirectional transmission to the spin-current-driven dynamic ME effect. Ourmore » findings are an important step toward the realization of optical diodes, supplemented by the ability to switch the transmission direction with a magnetic or electric field.« less

Effect of Impedance Relaxation in Conductance Mechanisms in TiO2/ITO/ZnO:Al/p-Si Heterostructure

NASA Astrophysics Data System (ADS)

Nouiri, M.; El Mir, L.

2018-03-01

The electrical conduction of a TiO2/ITO/ZnO:Al/p-Si structure under alternating-current excitation was investigated in the temperature range of 80 K to 300 K. The frequency dependence of the capacitance and conductance revealed the response of a thermally activated trap characterized by activation energy of about 140 meV. The frequency dependence of the conductance obeyed the universal dynamic response according to the common relation G = Aωs . The temperature dependence of the frequency exponent s illustrates that, in the low frequency range, conduction is governed by the correlated barrier hopping (CBH) mechanism involving two distinct energy levels for all investigated temperatures. For the high frequency region, conduction takes place according to the overlapping large-polaron tunneling mechanism at low temperatures but the CBH mechanism becomes dominant in the high temperature region. This difference in electrical behavior between low and high temperatures can be attributed to the dominance of dielectric relaxation at low compared with high temperatures.

Relaxation processes of the liquid crystal ME6N in the isotropic phase studied by Raman scattering experiments

NASA Astrophysics Data System (ADS)

Giorgini, Maria Grazia; Arcioni, Alberto; Polizzi, Ciro; Musso, Maurizio; Ottaviani, Paolo

2004-03-01

We have investigated the Raman profiles of the ν(C≡N) and ν(C=O) vibrational modes of the nematic liquid crystal ME6N (4-cyanophenyl-4'-hexylbenzoate) in the isotropic phase at different temperatures and used them as probes of the dynamics and structural organization of this liquid. The vibrational time correlation functions of the ν(C≡N) mode, rather adequately interpreted within the assumption of exponential modulation function (the Kubo-Rothschild theory), indicate that the system experiences an intermediate dynamical regime that gets only slightly faster with increasing temperature. However, this theory fails in predicting the non-exponential behavior that the time correlation functions manifest in the long time range (t>3 ps). For this reason we have additionally approached the interpretation of vibrational correlation functions in terms of the theory formulated by Rothschild and co-workers for locally structured liquids. The application of this theory reveals that the molecular dynamics in this liquid crystal in the isotropic phase is that deriving from a distribution of differently sized clusters, which narrows as the temperature increases. Even at the highest temperature reached in this study (87 °C above the nematic-isotropic transition), the liquid has not yet achieved the structure of the simple liquid and the dynamics has not reached the limit of the single channel process. The vibrational and orientational relaxations occur in very different time scales. The temperature independence of the orientational dynamics in the whole range from 55 °C to 135 °C has been referred to the nonhydrodynamic behavior of the system, arising when local pseudonematic structures persist for times longer than the orientational relaxation. The occurrence of the process of resonant vibrational energy transfer between the C=O groups of adjacent molecules has been revealed in the isotropic phase by a slightly positive Raman noncoincidence effect in the band associated with the ν(C=O) mode. A qualitative interpretation is tentatively given in terms of partial cancellation of contributions deriving from structures having opposite orientations of their C=O groups.

Dynamic Strain Aging of Nickel-Base Alloys 800H and 690

NASA Astrophysics Data System (ADS)

Moss, Tyler E.; Was, Gary S.

2012-10-01

The objective of the current investigation is to characterize the dynamic strain aging (DSA) behavior in alloys 800H and 690. Constant extension rate tests were conducted at strain rates in the range of 10-4 s-1 to 10-7 s-1and temperatures between 295 K and 673 K (22 °C and 400 °C), in an argon atmosphere. Maps for the occurrence of serrated flow as a function of strain rate and temperature were built for both alloys. The enthalpy of serrated flow appearance of alloy 800H was found to be 1.07 ± 0.30 eV.

A sub-μs thermal time constant electrically driven Pt nanoheater: thermo-dynamic design and frequency characterization

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

Ottonello Briano, Floria, E-mail: floria@kth.se; Sohlström, Hans; Forsberg, Fredrik

2016-05-09

Metal nanowires can emit coherent polarized thermal radiation, work as uncooled bolometers, and provide localized heating. In this paper, we engineer the temperature dynamics of electrically driven Pt nanoheaters on a silicon-on-insulator substrate. We present three designs and we electrically characterize and model their thermal impedance in the frequency range from 3 Hz to 3 MHz. Finally, we show a temperature modulation of 300 K while consuming less than 5 mW of power, up to a frequency of 1.3 MHz. This result can lead to significant advancements in thermography and absorption spectroscopy.

Dual Transition Edge Sensor Bolometer for Enhanced Dynamic Range

NASA Technical Reports Server (NTRS)

Chervenak, J. A.; Benford, D. J.; Moseley, S. H.; Irwin, K. D.

2004-01-01

Broadband surveys at the millimeter and submillimeter wavelengths will require bolometers that can reach new limits of sensitivity and also operate under high background conditions. To address this need, we present results on a dual transition edge sensor (TES) device with two operating modes: one for low background, ultrasensitive detection and one for high background, enhanced dynamic range detection. The device consists of a detector element with two transition temperatures (T(sub c)) of 0.25 and 0.51 K located on the same micromachined, thermally isolated membrane structure. It can be biased on either transition, and features phonon-limited noise performance at the lower T(sub c). We measure noise performance on the lower transition 7 x 10(exp -18) W/rt(Hz) and the bias power on the upper transition of 12.5 pW, giving a factor of 10 enhancement of the dynamic range for the device. We discuss the biasable range of this type of device and present a design concept to optimize utility of the device.

Dynamical arrest, percolation, gelation, and glass formation in model nanoparticle dispersions with thermoreversible adhesive interactions.

PubMed

Eberle, Aaron P R; Castañeda-Priego, Ramón; Kim, Jung M; Wagner, Norman J

2012-01-24

We report an experimental study of the dynamical arrest transition for a model system consisting of octadecyl coated silica suspended in n-tetradecane from dilute to concentrated conditions spanning the state diagram. The dispersion's interparticle potential is tuned by temperature affecting the brush conformation leading to a thermoreversible model system. The critical temperature for dynamical arrest, T*, is determined as a function of dispersion volume fraction by small-amplitude dynamic oscillatory shear rheology. We corroborate this transition temperature by measuring a power-law decay of the autocorrelation function and a loss of ergodicity via fiber-optic quasi-elastic light scattering. The structure at T* is measured using small-angle neutron scattering. The scattering intensity is fit to extract the interparticle pair-potential using the Ornstein-Zernike equation with the Percus-Yevick closure approximation, assuming a square-well interaction potential with a short-range interaction (1% of particle diameter). (1) The strength of attraction is characterized using the Baxter temperature (2) and mapped onto the adhesive hard sphere state diagram. The experiments show a continuous dynamical arrest transition line that follows the predicted dynamical percolation line until ϕ ≈ 0.41 where it subtends the predictions toward the mode coupling theory attractive-driven glass line. An alternative analysis of the phase transition through the reduced second virial coefficient B(2)* shows a change in the functional dependence of B(2)* on particle concentration around ϕ ≈ 0.36. We propose this signifies the location of a gel-to-glass transition. The results presented herein differ from those observed for depletion flocculated dispersion of micrometer-sized particles in polymer solutions, where dynamical arrest is a consequence of multicomponent phase separation, suggesting dynamical arrest is sensitive to the physical mechanism of attraction.

Wide-Field Imaging Using Nitrogen Vacancies

NASA Technical Reports Server (NTRS)

Englund, Dirk Robert (Inventor); Trusheim, Matthew Edwin (Inventor)

2017-01-01

Nitrogen vacancies in bulk diamonds and nanodiamonds can be used to sense temperature, pressure, electromagnetic fields, and pH. Unfortunately, conventional sensing techniques use gated detection and confocal imaging, limiting the measurement sensitivity and precluding wide-field imaging. Conversely, the present sensing techniques do not require gated detection or confocal imaging and can therefore be used to image temperature, pressure, electromagnetic fields, and pH over wide fields of view. In some cases, wide-field imaging supports spatial localization of the NVs to precisions at or below the diffraction limit. Moreover, the measurement range can extend over extremely wide dynamic range at very high sensitivity.

Infrared Camera Diagnostic for Heat Flux Measurements on NSTX

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

D. Mastrovito; R. Maingi; H.W. Kugel

2003-03-25

An infrared imaging system has been installed on NSTX (National Spherical Torus Experiment) at the Princeton Plasma Physics Laboratory to measure the surface temperatures on the lower divertor and center stack. The imaging system is based on an Indigo Alpha 160 x 128 microbolometer camera with 12 bits/pixel operating in the 7-13 {micro}m range with a 30 Hz frame rate and a dynamic temperature range of 0-700 degrees C. From these data and knowledge of graphite thermal properties, the heat flux is derived with a classic one-dimensional conduction model. Preliminary results of heat flux scaling are reported.

From dissipative dynamics to studies of heat transfer at the nanoscale: analysis of the spin-boson model.

PubMed

Boudjada, Nazim; Segal, Dvira

2014-11-26

We study in a unified manner the dissipative dynamics and the transfer of heat in the two-bath spin-boson model. We use the Bloch-Redfield (BR) formalism, valid in the very weak system-bath coupling limit, the noninteracting-blip approximation (NIBA), applicable in the nonadiabatic limit, and iterative, numerically exact path integral tools. These methodologies were originally developed for the description of the dissipative dynamics of a quantum system, and here they are applied to explore the problem of quantum energy transport in a nonequilibrium setting. Specifically, we study the weak-to-intermediate system-bath coupling regime at high temperatures kBT/ħ > ε, with ε as the characteristic frequency of the two-state system. The BR formalism and NIBA can lead to close results for the dynamics of the reduced density matrix (RDM) in a certain range of parameters. However, relatively small deviations in the RDM dynamics propagate into significant qualitative discrepancies in the transport behavior. Similarly, beyond the strict nonadiabatic limit NIBA's prediction for the heat current is qualitatively incorrect: It fails to capture the turnover behavior of the current with tunneling energy and temperature. Thus, techniques that proved meaningful for describing the RDM dynamics, to some extent even beyond their rigorous range of validity, should be used with great caution in heat transfer calculations, because qualitative-serious failures develop once parameters are mildly stretched beyond the techniques' working assumptions.

Ge/Si(001) heterostructures with dense arrays of Ge quantum dots: morphology, defects, photo-emf spectra and terahertz conductivity

PubMed Central

2012-01-01

Issues of Ge hut cluster array formation and growth at low temperatures on the Ge/Si(001) wetting layer are discussed on the basis of explorations performed by high resolution STM and in-situ RHEED. Dynamics of the RHEED patterns in the process of Ge hut array formation is investigated at low and high temperatures of Ge deposition. Different dynamics of RHEED patterns during the deposition of Ge atoms in different growth modes is observed, which reflects the difference in adatom mobility and their ‘condensation’ fluxes from Ge 2D gas on the surface for different modes, which in turn control the nucleation rates and densities of Ge clusters. Data of HRTEM studies of multilayer Ge/Si heterostructures are presented with the focus on low-temperature formation of perfect films. Heteroepitaxial Si p–i–n-diodes with multilayer stacks of Ge/Si(001) quantum dot dense arrays built in intrinsic domains have been investigated and found to exhibit the photo-emf in a wide spectral range from 0.8 to 5 μm. An effect of wide-band irradiation by infrared light on the photo-emf spectra has been observed. Photo-emf in different spectral ranges has been found to be differently affected by the wide-band irradiation. A significant increase in photo-emf is observed in the fundamental absorption range under the wide-band irradiation. The observed phenomena are explained in terms of positive and neutral charge states of the quantum dot layers and the Coulomb potential of the quantum dot ensemble. A new design of quantum dot infrared photodetectors is proposed. By using a coherent source spectrometer, first measurements of terahertz dynamical conductivity (absorptivity) spectra of Ge/Si(001) heterostructures were performed at frequencies ranged from 0.3 to 1.2 THz in the temperature interval from 300 to 5 K. The effective dynamical conductivity of the heterostructures with Ge quantum dots has been discovered to be significantly higher than that of the structure with the same amount of bulk germanium (not organized in an array of quantum dots). The excess conductivity is not observed in the structures with the Ge coverage less than 8 Å. When a Ge/Si(001) sample is cooled down the conductivity of the heterostructure decreases. PMID:22824144

Ge/Si(001) heterostructures with dense arrays of Ge quantum dots: morphology, defects, photo-emf spectra and terahertz conductivity.

PubMed

Yuryev, Vladimir A; Arapkina, Larisa V; Storozhevykh, Mikhail S; Chapnin, Valery A; Chizh, Kirill V; Uvarov, Oleg V; Kalinushkin, Victor P; Zhukova, Elena S; Prokhorov, Anatoly S; Spektor, Igor E; Gorshunov, Boris P

2012-07-23

: Issues of Ge hut cluster array formation and growth at low temperatures on the Ge/Si(001) wetting layer are discussed on the basis of explorations performed by high resolution STM and in-situ RHEED. Dynamics of the RHEED patterns in the process of Ge hut array formation is investigated at low and high temperatures of Ge deposition. Different dynamics of RHEED patterns during the deposition of Ge atoms in different growth modes is observed, which reflects the difference in adatom mobility and their 'condensation' fluxes from Ge 2D gas on the surface for different modes, which in turn control the nucleation rates and densities of Ge clusters. Data of HRTEM studies of multilayer Ge/Si heterostructures are presented with the focus on low-temperature formation of perfect films.Heteroepitaxial Si p-i-n-diodes with multilayer stacks of Ge/Si(001) quantum dot dense arrays built in intrinsic domains have been investigated and found to exhibit the photo-emf in a wide spectral range from 0.8 to 5 μm. An effect of wide-band irradiation by infrared light on the photo-emf spectra has been observed. Photo-emf in different spectral ranges has been found to be differently affected by the wide-band irradiation. A significant increase in photo-emf is observed in the fundamental absorption range under the wide-band irradiation. The observed phenomena are explained in terms of positive and neutral charge states of the quantum dot layers and the Coulomb potential of the quantum dot ensemble. A new design of quantum dot infrared photodetectors is proposed.By using a coherent source spectrometer, first measurements of terahertz dynamical conductivity (absorptivity) spectra of Ge/Si(001) heterostructures were performed at frequencies ranged from 0.3 to 1.2 THz in the temperature interval from 300 to 5 K. The effective dynamical conductivity of the heterostructures with Ge quantum dots has been discovered to be significantly higher than that of the structure with the same amount of bulk germanium (not organized in an array of quantum dots). The excess conductivity is not observed in the structures with the Ge coverage less than 8 Å. When a Ge/Si(001) sample is cooled down the conductivity of the heterostructure decreases.

Magnetic dynamic properties of electron-doped La(0.23)Ca(0.77)MnO3 nanoparticles.

PubMed

Dolgin, B; Puzniak, R; Mogilyansky, D; Wisniewski, A; Markovich, V; Jung, G

2013-02-20

Magnetic properties of basically antiferromagnetic La(0.23)Ca(0.77)MnO(3) particles with average sizes of 12 and 60 nm have been investigated in a wide range of magnetic fields and temperature. Particular attention has been paid to magnetization dynamics through measurements of the temperature dependence of ac-susceptibility at various frequencies, the temperature and field dependence of thermoremanent and isothermoremanent magnetization originating from nanoparticles shells, and the time decay of the remanent magnetization. Experimental results and their analysis reveal the major role in magnetic behaviour of investigated antiferromagnetic nanoparticles played by the glassy component, associated mainly with the formation of the collective state formed by ferromagnetic clusters in frustrated coordination at the surfaces of interacting antiferromagnetic nanoparticles. Magnetic behaviour of nanoparticles has been ascribed to a core-shell scenario. Magnetic transitions have been found to play an important role in determining the dynamic properties of the phase separated state of coexisting different magnetic phases.

Probing the nanostructure of polymers via cryogenic Positron Annihilation Lifetime Spectroscopy (PALS)

NASA Astrophysics Data System (ADS)

Bolan, B. A.; Soles, C. L.; Hristov, H. A.; Gidley, D. W.; Yee, A. F.

1996-03-01

A new method is proposed for the evaluation of the hole volume in amorphous polymers based upon PALS data measured over a temperature of 110 to 480 K. Extrapolation of the "open hole" volume to 0 K allows its separation into that attributed to the segmental motions of the polymer chains (dynamic) and that due to inefficient packing (static). The dynamic hole volume is correlated to thermodynamic volume/density fluctuations and its temperature dependencies are in good agreement with SAXS data. Several thermosetting epoxy materials are also studied over a similar temperature range with the "open hole" volume being separated into its dynamic and static components. How these two components affect diffusional properties of these systems is examined in detail. It is also shown that the o-Ps can localize in a nearly 100material (PET), we therefore conclude that PALS measures more than the "free volume" necessary for segmental motion. Work supported by the Air Force Office of Scientific Research (AFOSR) grant # F49620-95-1-0037.

Equivalent circuit-level model of quantum cascade lasers with integrated hot-electron and hot-phonon effects

NASA Astrophysics Data System (ADS)

Yousefvand, H. R.

2017-12-01

We report a study of the effects of hot-electron and hot-phonon dynamics on the output characteristics of quantum cascade lasers (QCLs) using an equivalent circuit-level model. The model is developed from the energy balance equation to adopt the electron temperature in the active region levels, the heat transfer equation to include the lattice temperature, the nonequilibrium phonon rate to account for the hot phonon dynamics and simplified two-level rate equations to incorporate the carrier and photon dynamics in the active region. This technique simplifies the description of the electron-phonon interaction in QCLs far from the equilibrium condition. Using the presented model, the steady and transient responses of the QCLs for a wide range of sink temperatures (80 to 320 K) are investigated and analysed. The model enables us to explain the operating characteristics found in QCLs. This predictive model is expected to be applicable to all QCL material systems operating in pulsed and cw regimes.

Influence of long-time stress relief treatments on the dynamic fracture toughness properties of ASME SA508 C1 2a and ASME SA533 GR B C12 pressure vessel steels

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

Logsdon, W.A.

1982-03-01

Dynamic fracture toughness tests were performed on materials which had been subjected to one of three long-time post weld type stress relief heat treatments: 48 hours at 1000/degree/F (538/degree/C), 24 hours at 1125/degree/F (607/degree/C), and 48 hours at 1125/degree/F (607/degree/C). Linear elastic K/sub Id/ results were obtained at low temperatures while J-integral techniques were utilized to evaluate dynamic fracture toughness over the transition and upper shelf temperature ranges. Tensile, Charpy impact, and drop weight nil-ductility transition tests as well as room temperature, air environment fatigue crack growth rate tests (SA508 Cl 2a only) were also performed. The fracture toughness ofmore » both materials exceeded the ASME specified minimum reference toughness K/sub IR/ curve. 17 refs.« less

Effect of chain topology on crystallization within nanoporous alumina

NASA Astrophysics Data System (ADS)

Yao, Yang; Suzuki, Yasuhito; Sakai, Takamasa; Seiwert, Jan; Frey, Holger; Steinhart, Martin; Butt, Hans-Juergen; Floudas, George

Polymer topology has inevitable influence on the structure, packing, and dynamic of chains. Herein, we investigate for the first time the impact of polymer architecture on crystallization under 2D confinement, the latter provided by nanoporous alumina (AAO). We employ two poly(ethylene oxide) (PEO) star polymers to study the effect of (i) end groups and (ii) molecular weight on polymer crystallization in the bulk and under confinement. Bulk end groups reduce the crystallization/melting temperatures and the corresponding equilibrium melting point. Under confinement, in the absence of catalyst, homogeneous nucleation prevails as with linear PEOs. The homogeneous nucleation temperatures for the star polymers agree with that of linear ones provided that the arm molecular weight is used instead. Long-range dynamics pertinent to star relaxation are affecting the homogeneous nucleation temperature. On the other hand, the segmental dynamics speed up on confinement. In addition to star PEO, we study the effect of another topology, i.e. hyperbranched PEO, on the nucleation mechanism.

Efficient prediction of terahertz quantum cascade laser dynamics from steady-state simulations

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

Agnew, G.; Lim, Y. L.; Nikolić, M.

2015-04-20

Terahertz-frequency quantum cascade lasers (THz QCLs) based on bound-to-continuum active regions are difficult to model owing to their large number of quantum states. We present a computationally efficient reduced rate equation (RE) model that reproduces the experimentally observed variation of THz power with respect to drive current and heat-sink temperature. We also present dynamic (time-domain) simulations under a range of drive currents and predict an increase in modulation bandwidth as the current approaches the peak of the light–current curve, as observed experimentally in mid-infrared QCLs. We account for temperature and bias dependence of the carrier lifetimes, gain, and injection efficiency,more » calculated from a full rate equation model. The temperature dependence of the simulated threshold current, emitted power, and cut-off current are thus all reproduced accurately with only one fitting parameter, the interface roughness, in the full REs. We propose that the model could therefore be used for rapid dynamical simulation of QCL designs.« less

Glass transition dynamics and conductivity scaling in ionic deep eutectic solvents: The case of (acetamide + lithium nitrate/sodium thiocyanate) melts

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

Tripathy, Satya N., E-mail: satyanarayantripathy@gmail.com; Wojnarowska, Zaneta; Knapik, Justyna

2015-05-14

A detailed investigation on the molecular dynamics of ionic deep eutectic solvents (acetamide + lithium nitrate/sodium thiocyanate) is reported. The study was carried out employing dielectric relaxation spectroscopy covering seven decades in frequency (10{sup −1}-10{sup 6} Hz) and in a wide temperature range from 373 K down to 173 K, accessing the dynamic observables both in liquid and glassy state. The dielectric response of the ionic system has been presented in the dynamic window of modulus formalism to understand the conductivity relaxation and its possible connection to the origin of localized motion. Two secondary relaxation processes appear below glass transitionmore » temperature. Our findings provide suitable interpretation on the nature of secondary Johari-Goldstein process describing the ion translation and orientation of dipoles in a combined approach using Ngai’s coupling model. A nearly constant loss feature is witnessed at shorter times/lower temperatures. We also discuss the ac conductivity scaling behavior using Summerfield approach and random free energy barrier model which establish the time-temperature superposition principle. These experimental observations have fundamental importance on theoretical elucidation of the conductivity relaxation and glass transition phenomena in molten ionic conductors.« less

Reorientational dynamics in molecular liquids as revealed by dynamic light scattering: from boiling point to glass transition temperature.

PubMed

Schmidtke, B; Petzold, N; Kahlau, R; Rössler, E A

2013-08-28

We determine the reorientational correlation time τ of a series of molecular liquids by performing depolarized light scattering experiments (double monochromator, Fabry-Perot interferometry, and photon correlation spectroscopy). Correlation times in the range 10(-12) s-100 s are compiled, i.e., the full temperature interval between the boiling point and the glass transition temperature T(g) is covered. We focus on low-T(g) liquids for which the high-temperature limit τ ≅ 10(-12) s is easily accessed by standard spectroscopic equipment (up to 440 K). Regarding the temperature dependence three interpolation formulae of τ(T) with three parameters each are tested: (i) Vogel-Fulcher-Tammann equation, (ii) the approach recently discussed by Mauro et al. [Proc. Natl. Acad. Sci. U.S.A. 106, 19780 (2009)], and (iii) our approach decomposing the activation energy E(T) in a constant high temperature value E∞ and a "cooperative part" E(coop)(T) depending exponentially on temperature [Schmidtke et al., Phys. Rev. E 86, 041507 (2012)]. On the basis of the present data, approaches (i) and (ii) are insufficient as they do not provide the correct crossover to the high-temperature Arrhenius law clearly identified in the experimental data while approach (iii) reproduces the salient features of τ(T). It allows to discuss the temperature dependence of the liquid's dynamics in terms of a E(coop)(T)/E∞ vs. T/E∞ plot and suggests that E∞ controls the energy scale of the glass transition phenomenon.

Temperature dependence dynamical permeability characterization of magnetic thin film using near-field microwave microscopy

NASA Astrophysics Data System (ADS)

Hung, Le Thanh; Phuoc, Nguyen N.; Wang, Xuan-Cong; Ong, C. K.

2011-08-01

A temperature dependence characterization system of microwave permeability of magnetic thin film up to 5 GHz in the temperature range from room temperature up to 423 K is designed and fabricated as a prototype measurement fixture. It is based on the near field microwave microscopy technique (NFMM). The scaling coefficient of the fixture can be determined by (i) calibrating the NFMM with a standard sample whose permeability is known; (ii) by calibrating the NFMM with an established dynamic permeability measurement technique such as shorted microstrip transmission line perturbation method; (iii) adjusting the real part of the complex permeability at low frequency to fit the value of initial permeability. The algorithms for calculating the complex permeability of magnetic thin films are analyzed. A 100 nm thick FeTaN thin film deposited on Si substrate by sputtering method is characterized using the fixture. The room temperature permeability results of the FeTaN film agree well with results obtained from the established short-circuited microstrip perturbation method. Temperature dependence permeability results fit well with the Landau-Lifshitz-Gilbert equation. The temperature dependence of the static magnetic anisotropy H_K^{sta}, the dynamic magnetic anisotropy H_K^{dyn}, the rotational anisotropy Hrot, together with the effective damping coefficient αeff, ferromagnetic resonance fFMR, and frequency linewidth Δf of the thin film are investigated. These temperature dependent magnetic properties of the magnetic thin film are important to the high frequency applications of magnetic devices at high temperatures.

Microscopic, Macroscopic, and Megascopic Melts: a simple model to synthesize simulation, spectroscopy, shock, and sink/float constraints on silicate melts and magma oceans

NASA Astrophysics Data System (ADS)

Asimow, P. D.; Thomas, C.; Wolf, A. S.

2012-12-01

Silicate melts are the essential agents of planetary differentiation and evolution. Their phase relations, element partitioning preferences, density, and transport properties determine the fates of heat and mass flow in the high-temperature interior of active planets. In the early Earth and in extrasolar super-Earth-mass terrestrial planets it is these properties at very high pressure (> 100 GPa) that control the evolution from possible magma oceans to solid-state convecting mantles. Yet these melts are complex, dynamic materials that present many challenges to experimental, theoretical, and computational understanding or prediction of their properties. There has been encouraging convergence among various approaches to understanding the structure and dynamics of silicate melts at multiple scales: nearest- and next-nearest neighbor structural information is derived from spectroscopic techniques such as high-resolution multinuclear NMR; first-principles molecular dynamics probe structure and dynamics at scales up to hundreds of atoms; Archimedean, ultrasonic, sink/float, and shock wave methods probe macroscopic properties (and occasionally dynamics); and deformation and diffusion experiments probe dynamics at macroscopic scale and various time scales. One challenge that remains to integrating all this information is a predictive model of silicate liquid structure that agrees with experiments and simulation both at microscopic and macroscopic scale. In addition to our efforts to collect macroscopic equation of state data using shock wave methods across ever-wider ranges of temperature, pressure, and composition space, we have introduced a simple model of coordination statistics around cations that can form the basis of a conceptual and predictive link across scales and methods. This idea is explored in this presentation specifically with regard to the temperature dependence of sound speed in ultramafic liquids. This is a highly uncertain quantity and yet it is key, in many models, to extrapolating the equation of state up or down temperature to geophysically relevant conditions. Ultrasonic data on felsic to basaltic melts, across a fairly narrow temperature range from their liquidi to ≤1650 °C, suggest either no temperature dependence or sound speeds that increase with temperature. Simulations, conducted at much higher temperature to obtain relaxation, suggest a strong decrease in sound speed with temperature. Our shock wave data on Mg2SiO4 liquid at 2000 °C yield a sound speed significantly lower than that predicted from data on less mafic liquids collected at lower temperatures where Mg2SiO4 liquid is not stable. The same shock method applied to melt compositions that are stable at 1300-1550 °C, however, yields sound speeds comparable to the ultrasonic results. Although each of these methods has its shortcomings, we show that considerable insight can be obtained in the context of a predictive model of Mg2+ and Si4+ coordination statistics as functions of temperature and pressure. We suggest that this can explain the difference between results obtained at ordinary upper mantle magmatic temperatures and those expected for magma oceans.

Water of Hydration Dynamics in Minerals Gypsum and Bassanite: Ultrafast 2D IR Spectroscopy of Rocks.

PubMed

Yan, Chang; Nishida, Jun; Yuan, Rongfeng; Fayer, Michael D

2016-08-03

Water of hydration plays an important role in minerals, determining their crystal structures and physical properties. Here ultrafast nonlinear infrared (IR) techniques, two-dimensional infrared (2D IR) and polarization selective pump-probe (PSPP) spectroscopies, were used to measure the dynamics and disorder of water of hydration in two minerals, gypsum (CaSO4·2H2O) and bassanite (CaSO4·0.5H2O). 2D IR spectra revealed that water arrangement in freshly precipitated gypsum contained a small amount of inhomogeneity. Following annealing at 348 K, water molecules became highly ordered; the 2D IR spectrum became homogeneously broadened (motional narrowed). PSPP measurements observed only inertial orientational relaxation. In contrast, water in bassanite's tubular channels is dynamically disordered. 2D IR spectra showed a significant amount of inhomogeneous broadening caused by a range of water configurations. At 298 K, water dynamics cause spectral diffusion that sampled a portion of the inhomogeneous line width on the time scale of ∼30 ps, while the rest of inhomogeneity is static on the time scale of the measurements. At higher temperature, the dynamics become faster. Spectral diffusion accelerates, and a portion of the lower temperature spectral diffusion became motionally narrowed. At sufficiently high temperature, all of the dynamics that produced spectral diffusion at lower temperatures became motionally narrowed, and only homogeneous broadening and static inhomogeneity were observed. Water angular motions in bassanite exhibit temperature-dependent diffusive orientational relaxation in a restricted cone of angles. The experiments were made possible by eliminating the vast amount of scattered light produced by the granulated powder samples using phase cycling methods.

Estimating future temperature maxima in lakes across the United States using a surrogate modeling approach

PubMed Central

Zi, Tan; Schmidt, Michelle; Johnson, Thomas E.; Nover, Daniel M.; Clark, Christopher M.

2017-01-01

A warming climate increases thermal inputs to lakes with potential implications for water quality and aquatic ecosystems. In a previous study, we used a dynamic water column temperature and mixing simulation model to simulate chronic (7-day average) maximum temperatures under a range of potential future climate projections at selected sites representative of different U.S. regions. Here, to extend results to lakes where dynamic models have not been developed, we apply a novel machine learning approach that uses Gaussian Process regression to describe the model response surface as a function of simplified lake characteristics (depth, surface area, water clarity) and climate forcing (winter and summer air temperatures and potential evapotranspiration). We use this approach to extrapolate predictions from the simulation model to the statistical sample of U.S. lakes in the National Lakes Assessment (NLA) database. Results provide a national-scale scoping assessment of the potential thermal risk to lake water quality and ecosystems across the U.S. We suggest a small fraction of lakes will experience less risk of summer thermal stress events due to changes in stratification and mixing dynamics, but most will experience increases. The percentage of lakes in the NLA with simulated 7-day average maximum water temperatures in excess of 30°C is projected to increase from less than 2% to approximately 22% by the end of the 21st century, which could significantly reduce the number of lakes that can support cold water fisheries. Site-specific analysis of the full range of factors that influence thermal profiles in individual lakes is needed to develop appropriate adaptation strategies. PMID:29121058

Update of S-NPP VIIRS Thermal Emissive Bands Radiometric Calibration Stability Monitoring Using the Moon

NASA Technical Reports Server (NTRS)

Wang, Zhipeng; Xiong, Xiaoxiong; Li, Yonghong

2016-01-01

The Suomi-NPP VIIRS thermal emissive bands (TEB) are radiometrically calibrated on-orbit with reference to an onboard blackbody (BB) regularly operated at approximately 292.5 K. The calibration stability at other temperature ranges can be evaluated based on the observations of remote targets with stable thermal properties, such as the Moon. VIIRS has scheduled viewings of the Moon on a nearly monthly basis at a phase angle of nearly -51 degrees. In this study, the brightness temperatures (BT) of the lunar surface retrieved using the detector gain coefficients calibrated with the BB are trended to monitor the calibration stability of VIIRS TEB. Since the Lunar surface temperatures are spatially non-uniform and vary greatly with the photometric geometry, the BT trending must be based on the same regions of the Moon under the same solar illumination condition. Also, the TEB lunar images are always partially saturated because the highest lunar surface temperatures are beyond the dynamic range of all VIIRS TEB detectors. Therefore, a temporally invariant dynamic mask is designed to clip a fraction of the lunar images corresponding to the regions of the Moon that may saturate the detector at any lunar event. The BT of the remaining hottest pixels are then trended. Results show that, since the launch of VIIRS to mid-2016, the radiometric calibration of all TEB detectors has been stable within 0.4 K at the BT range of as high as 350 K.

Comparison studies of rheological and thermal behaviors of ionic liquids and nanoparticle ionic liquids.

PubMed

Xu, Yiting; Zheng, Qiang; Song, Yihu

2015-08-14

Novel nanoparticle ionic liquids (NILs) are prepared by grafting modified nanoparticles with long-chain ionic liquids (ILs). The NIL behaves like a liquid at ambient temperature. We studied the rheological behavior of the IL and NIL over the range of 10-55 °C and found an extraordinary difference between the IL and NIL: a small content of nanosilica (7%) moderately improves the crystallinity by 7% of the poly(ethylene glycol) (PEG) segment in the IL, and it improves the dynamic moduli significantly (by 5 times at room temperature). It retards the decay temperature (by 10 °C) of the dynamic moduli during heating as well. The thermal rheological hysteresis observed during heating-cooling temperature sweeps is ascribed to the melting-recrystallization of the PEG segments. Meanwhile, the IL and NIL express accelerated crystallization behavior in comparison with the oligomeric anion. For the first time, we find that ILs and NILs are able to form nanoparticle-containing spherulites at room temperature after long time aging.

Leatherbacks swimming in silico: modeling and verifying their momentum and heat balance using computational fluid dynamics.

PubMed

Dudley, Peter N; Bonazza, Riccardo; Jones, T Todd; Wyneken, Jeanette; Porter, Warren P

2014-01-01

As global temperatures increase throughout the coming decades, species ranges will shift. New combinations of abiotic conditions will make predicting these range shifts difficult. Biophysical mechanistic niche modeling places bounds on an animal's niche through analyzing the animal's physical interactions with the environment. Biophysical mechanistic niche modeling is flexible enough to accommodate these new combinations of abiotic conditions. However, this approach is difficult to implement for aquatic species because of complex interactions among thrust, metabolic rate and heat transfer. We use contemporary computational fluid dynamic techniques to overcome these difficulties. We model the complex 3D motion of a swimming neonate and juvenile leatherback sea turtle to find power and heat transfer rates during the stroke. We combine the results from these simulations and a numerical model to accurately predict the core temperature of a swimming leatherback. These results are the first steps in developing a highly accurate mechanistic niche model, which can assists paleontologist in understanding biogeographic shifts as well as aid contemporary species managers about potential range shifts over the coming decades.

Modeling of Firn Compaction for Estimating Ice-Sheet Mass Change from Observed Ice-Sheet Elevation Change

NASA Technical Reports Server (NTRS)

Li, Jun; Zwally, H. Jay

2011-01-01

Changes in ice-sheet surface elevation are caused by a combination of ice-dynamic imbalance, ablation, temporal variations in accumulation rate, firn compaction and underlying bedrock motion. Thus, deriving the rate of ice-sheet mass change from measured surface elevation change requires information on the rate of firn compaction and bedrock motion, which do not involve changes in mass, and requires an appropriate firn density to associate with elevation changes induced by recent accumulation rate variability. We use a 25 year record of surface temperature and a parameterization for accumulation change as a function of temperature to drive a firn compaction model. We apply this formulation to ICESat measurements of surface elevation change at three locations on the Greenland ice sheet in order to separate the accumulation-driven changes from the ice-dynamic/ablation-driven changes, and thus to derive the corresponding mass change. Our calculated densities for the accumulation-driven changes range from 410 to 610 kg/cu m, which along with 900 kg/cu m for the dynamic/ablation-driven changes gives average densities ranging from 680 to 790 kg/cu m. We show that using an average (or "effective") density to convert elevation change to mass change is not valid where the accumulation and the dynamic elevation changes are of opposite sign.

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; Myers, M. T.; Shao, L.; Kucheyev, S. O.

2015-10-01

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ˜4-13 ms and a diffusion length of ˜15-50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.

Temperature-dependent infrared optical properties of 3C-, 4H- and 6H-SiC

NASA Astrophysics Data System (ADS)

Tong, Zhen; Liu, Linhua; Li, Liangsheng; Bao, Hua

2018-05-01

The temperature-dependent optical properties of cubic (3C) and hexagonal (4H and 6H) silicon carbide are investigated in the infrared range of 2-16 μm both by experimental measurements and numerical simulations. The temperature in experimental measurement is up to 593 K, while the numerical method can predict the optical properties at elevated temperatures. To investigate the temperature effect, the temperature-dependent damping parameter in the Lorentz model is calculated based on anharmonic lattice dynamics method, in which the harmonic and anharmonic interatomic force constants are determined from first-principles calculations. The infrared phonon modes of silicon carbide are determined from first-principles calculations. Based on first-principles calculations, the Lorentz model is parameterized without any experimental fitting data and the temperature effect is considered. In our investigations, we find that the increasing temperature induces a small reduction of the reflectivity in the range of 10-13 μm. More importantly, it also shows that our first-principles calculations can predict the infrared optical properties at high-temperature effectively which is not easy to be obtained through experimental measurements.

Evolution of the phonon density of states of LaCoO3 over the spin state transition

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

Golosova, N. O.; Kozlenko, D. P.; Kolesnikov, Alexander I

2011-01-01

The phonon spectra of LaCoO3 were studied by inelastic neutron scattering in the temperature range of 4 120 K. The DFT calculations of the lattice dynamics have been made for interpretation of the experimental data. The observed and calculated phonon frequencies were found to be in a reasonable agreement. The evolution of the phonon density of states over the spin state transition was analyzed. In the low-temperature range (T < 50 K), an increase in the energy of resolved breathing, stretching, and bending phonon modes was found, followed by their softening and broadening at higher temperatures due to the spinmore » state transition and relevant orbital-phonon coupling.« less

Radiation Damage Formation And Annealing In Mg-Implanted GaN

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

Whelan, Sean; Kelly, Michael J.; Yan, John

2005-06-30

We have implanted GaN with Mg ions over an energy range of 200keV to 1MeV at substrate temperatures of -150 (cold) and +300 deg. C (hot). The radiation damage formation in GaN was increased for cold implants when compared to samples implanted at elevated temperatures. The increase in damage formation is due to a reduction in the dynamic defect annealing during ion irradiation. The dopant stopping in the solid also depends upon the implant temperature. For a fixed implant energy and dose, Mg ions have a shorter range in GaN for cold implants when compared to hot implants which ismore » caused by the increase in scattering centres (disorder)« less

Ultrafast Photoinduced Multimode Antiferromagnetic Spin Dynamics in Exchange-Coupled Fe/RFeO3 (R = Er or Dy) Heterostructures.

PubMed

Tang, Jin; Ke, Yajiao; He, Wei; Zhang, Xiangqun; Zhang, Wei; Li, Na; Zhang, Yongsheng; Li, Yan; Cheng, Zhaohua

2018-05-25

Antiferromagnetic spin dynamics is important for both fundamental and applied antiferromagnetic spintronic devices; however, it is rarely explored by external fields because of the strong exchange interaction in antiferromagnetic materials. Here, the photoinduced excitation of ultrafast antiferromagnetic spin dynamics is achieved by capping antiferromagnetic RFeO 3 (R = Er or Dy) with an exchange-coupled ferromagnetic Fe film. Compared with antiferromagnetic spin dynamics of bare RFeO 3 orthoferrite single crystals, which can be triggered effectively by ultrafast laser heating just below the phase transition temperature, the ultrafast photoinduced multimode antiferromagnetic spin dynamic modes, for exchange-coupled Fe/RFeO 3 heterostructures, including quasiferromagnetic resonance, impurity, coherent phonon, and quasiantiferromagnetic modes, are observed in a temperature range of 10-300 K. These experimental results not only offer an effective means to trigger ultrafast antiferromagnetic spin dynamics of rare-earth orthoferrites, but also shed light on the ultrafast manipulation of antiferromagnetic magnetization in Fe/RFeO 3 heterostructures. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An Nmr Study of Supercooled Water Under Nanoconfinement by Hydrophobic Surfaces

NASA Astrophysics Data System (ADS)

Ling, Yan-Chun

The main focus of this dissertation is studying the properties of bulk water, confined water, and interfacial water. The thermodynamics, dynamics and state of water are investigated by DSC and 1H NMR methods. Hydrophobic slit-shaped pores with tunable pore size from 0.5 nm to 1.6 nm are applied as confinement media in our experiments. By confining water in nanopores, we are able to cool the water lower than its homogeneous nucleation temperature 235 K at ambient pressure and access the "no man's land". Both experimental and simulation results show water has heterogeneity property, with two "phases", one is high-density liquid (HDL) "phase" which has dense-packing structure, the other is low-density liquid (LDL) "phase" which has more tetrahedral structure. At room temperature, HDL and LDL two "phases" can coexist in millisecond time scale and 10 nanometer length scale. The room temperature water structure is dominated by HDL structure. By decreasing the temperature, HDL could convert to LDL gradually. At 200 K, LDL dominates the liquid state of water. It is of importance to emphasis, for water confined in nanopores there is no crystallization above 200 K. A dynamic crossover at 225 K in the liquid state is observed in our hydrophobic system, similar to that observed in hydrophilic system. This proves such dynamic crossover is not induced by crystallization or surface effect, but originally from the intrinsic properties of water. At 190 K, we find a second change of rotational correlation time, which resembles the glassification process of supercooled confined water, suggesting a higher rotational glass transition temperature for bulk water. In the lower temperature range 145 K water. In the lower temperature range 145 K < T < 165 K, the interfacial water induced glass transition is observed. At sufficient low temperature, confinement plays an important role for the induced glass transition. We also study the properties of interfacial water by confining water in smaller hydrophobic pores. It shows the interfacial water remains liquid state at 140 K. There is an Arrhenius to Arrhenius dynamic crossover at 170 K due to the rotational motion slowing down. Comparing to bulk water, interfacial water has fast rotation but effectively immobile. Our studies thus provide a complete picture for the rather controversial supercooled region and also differentiate the properties of bulk water, confined water and interfacial water using different techniques.

Single-mode temperature and polarisation-stable high-speed 850nm vertical cavity surface emitting lasers

NASA Astrophysics Data System (ADS)

Nazaruk, D. E.; Blokhin, S. A.; Maleev, N. A.; Bobrov, M. A.; Kuzmenkov, A. G.; Vasil'ev, A. P.; Gladyshev, A. G.; Pavlov, M. M.; Blokhin, A. A.; Kulagina, M. M.; Vashanova, K. A.; Zadiranov, Yu M.; Fefelov, A. G.; Ustinov, V. M.

2014-12-01

A new intracavity-contacted design to realize temperature and polarization-stable high-speed single-mode 850 nm vertical cavity surface emitting lasers (VCSELs) grown by molecular-beam epitaxy is proposed. Temperature dependences of static and dynamic characteristics of the 4.5 pm oxide aperture InGaAlAs VCSEL were investigated in detail. Due to optimal gain-cavity detuning and enhanced carrier localization in the active region the threshold current remains below 0.75 mA for the temperature range within 20-90°C, while the output power exceeds 1 mW up to 90°C. Single-mode operation with side-mode suppression ratio higher than 30 dB and orthogonal polarization suppression ratio more than 18 dB was obtained in the whole current and temperature operation range. Device demonstrates serial resistance less than 250 Ohm, which is rather low for any type of single-mode short- wavelength VCSELs. VCSEL demonstrates temperature robust high-speed operation with modulation bandwidth higher than 13 GHz in the entire temperature range of 20-90°C. Despite high resonance frequency the high-speed performance of developed VCSELs was limited by the cut-off frequency of the parasitic low pass filter created by device resistances and capacitances. The proposed design is promising for single-mode high-speed VCSEL applications in a wide spectral range.

Flow Stress and Processing Map of a PM 8009Al/SiC Particle Reinforced Composite During Hot Compression

NASA Astrophysics Data System (ADS)

Luo, Haibo; Teng, Jie; Chen, Shuang; Wang, Yu; Zhang, Hui

2017-10-01

Hot compression tests of 8009Al alloy reinforced with 15% SiC particles (8009Al/15%SiCp composites) prepared by powder metallurgy (direct hot extrusion methods) were performed on Gleeble-3500 system in the temperature range of 400-550 °C and strain rate range of 0.001-1 s-1. The processing map based on the dynamic material model was established to evaluate the flow instability regime and optimize processing parameters; the associated microstructural changes were studied by the observations of optical metallographic and scanning electron microscopy. The results showed that the flow stress increased initially and reached a plateau after peak stress value with increasing strain. The peak stress increased as the strain rate increased and deformation temperature decreased. The optimum parameters were identified to be deformation temperature range of 500-550 °C and strain rate range of 0.001-0.02 s-1 by combining the processing map with microstructural observation.

Temperature Effects on the Magnetization and Magnetoimpedance in Ferromagnetic Glass-Covered microwires

NASA Astrophysics Data System (ADS)

Uddin, A.; Evstigneeva, S. A.; Dzhumazoda, A.; Salem, M. M.; Nematov, M. G.; Adam, A. M.; Panina, LV; Morchenko, A. T.

2017-11-01

The effect of temperature on static and dynamic magnetization in Co-based amorphous microwires was investigated with the aim of potential applications in miniature temperature sensors. The wires of two compositions with different magnetostriction and Curie temperature in glass-cover and after removing the glass layer demonstrated very different temperature behaviour of the magnetization loops and magnetoimpedance. The mechanisms of the temperature effects are related to the residual stress distribution due to fast solidification, the difference in thermal expansion coefficient of metal and glass and the proximity to the Curie temperature. The interplay of these factors may result in a very strong temperature dependence of magnetoimpedance in a moderate temperature range (room temperature -373K). Such elements may be incorporated in various composite materials for a local temperature monitoring.

Mechanism of Dynamic Strain Aging in a Niobium-Stabilized Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Zhou, Hongwei; Bai, Fengmei; Yang, Lei; Wei, Hailian; Chen, Yan; Peng, Guosheng; He, Yizhu

2018-04-01

Dynamic strain aging (DSA) behavior of a niobium (Nb)-stabilized austenitic stainless steel (TP347H) was studied from room temperature (RT) to 973 K via tensile testing, transmission electron microscopy (TEM), and internal friction (IF) measurements. The DSA effect is nearly negligible from 573 K to 673 K, and it becomes significant at temperatures between 773 K and 873 K with strain rates of 3 × 10-3 s-1, 8 × 10-4 s-1, and 8 × 10-5 s-1, respectively. The results indicate that a dislocation planar slip is dominant in the strong DSA regime. The Snoek-like peak located at 625 K is highly sensitive to the diffusion of free carbon (C) atoms in solid solution. C-Nb octahedrons are formed by C chemical affinity to substitutional Nb solute atoms. Octahedron structure is very stable and captures most free C atoms and inhibits DSA at low tensile test temperatures of 573 K to 673 K. At high test temperatures in the range from 773 K to 873 K, C-Nb octahedrons break up and release free C and Nb atoms, resulting in the stronger Snoek-like peak. The interaction between C atoms and dislocations is responsible for DSA at low temperatures ranging from 573 K to 673 K. At higher temperature of 773 K to 873 K, the Cr and Nb atoms lock the dislocations, and this formation contributes to DSA.

Rainfall and temperatures changes have confounding impacts on Phytophthora cinnamomi occurrence risk in the southwestern USA under climate change scenarios.

PubMed

Thompson, Sally E; Levin, Simon; Rodriguez-Iturbe, Ignacio

2014-04-01

Global change will simultaneously impact many aspects of climate, with the potential to exacerbate the risks posed by plant pathogens to agriculture and the natural environment; yet, most studies that explore climate impacts on plant pathogen ranges consider individual climatic factors separately. In this study, we adopt a stochastic modeling approach to address multiple pathways by which climate can constrain the range of the generalist plant pathogen Phytophthora cinnamomi (Pc): through changing winter soil temperatures affecting pathogen survival; spring soil temperatures and thus pathogen metabolic rates; and changing spring soil moisture conditions and thus pathogen growth rates through host root systems. We apply this model to the southwestern USA for contemporary and plausible future climate scenarios and evaluate the changes in the potential range of Pc. The results indicate that the plausible range of this pathogen in the southwestern USA extends over approximately 200,000 km(2) under contemporary conditions. While warming temperatures as projected by the IPCC A2 and B1 emissions scenarios greatly expand the range over which the pathogen can survive winter, projected reductions in spring rainfall reduce its feasible habitat, leading to spatially complex patterns of changing risk. The study demonstrates that temperature and rainfall changes associated with possible climate futures in the southwestern USA have confounding impacts on the range of Pc, suggesting that projections of future pathogen dynamics and ranges should account for multiple pathways of climate-pathogen interaction. © 2014 John Wiley & Sons Ltd.

Time–temperature superposition principle applied to a kenaf-fiber/high-density polyethylene composite

Treesearch

Mehdi Tajvidi; Robert H. Falk; John C. Hermanson

2005-01-01

The time–temperature superposition principle was applied to the viscoelastic properties of a kenaf- fiber/high-density polyethylene (HDPE) composite, and its validity was tested. With a composite of 50% kenaf fibers, 48% HDPE, and 2% compatibilizer, frequency scans from a dynamic mechanical analyzer were performed in the range of 0.1–10 Hz at five different...

A micro dew point sensor with a thermal detection principle

NASA Astrophysics Data System (ADS)

Kunze, M.; Merz, J.; Hummel, W.-J.; Glosch, H.; Messner, S.; Zengerle, R.

2012-01-01

We present a dew point temperature sensor with the thermal detection of condensed water on a thin membrane, fabricated by silicon micromachining. The membrane (600 × 600 × ~1 µm3) is part of a silicon chip and contains a heating element as well as a thermopile for temperature measurement. By dynamically heating the membrane and simultaneously analyzing the transient increase of its temperature it is detected whether condensed water is on the membrane or not. To cool the membrane down, a peltier cooler is used and electronically controlled in a way that the temperature of the membrane is constantly held at a value where condensation of water begins. This temperature is measured and output as dew point temperature. The sensor system works in a wide range of dew point temperatures between 1 K and down to 44 K below air temperature. In experimental investigations it could be proven that the deviation of the measured dew point temperatures compared to reference values is below ±0.2 K in an air temperature range of 22 to 70 °C. At low dew point temperatures of -20 °C (air temperature = 22 °C) the deviation increases to nearly -1 K.

Dual-level direct dynamics studies for the hydrogen abstraction reaction of 1,1-difluoroethane with O( 3P)

NASA Astrophysics Data System (ADS)

Liu, Jing-yao; Li, Ze-sheng; Dai, Zhen-wen; Zhang, Gang; Sun, Chia-chung

2004-01-01

We present dual-level direct dynamics calculations for the CH 3CHF 2 + O( 3P) hydrogen abstraction reaction in a wide temperature range, based on canonical variational transition-state theory including small curvature tunneling corrections. For this reaction, three distinct transition states, one for α-abstraction and two for β-abstraction, have been located. The potential energy surface information is obtained at the MP2(full)/6-311G(d,p) level of theory, and higher-level single-point calculations for the stationary points are preformed at several levels, namely QCISD(T)/6-311+G(3df,3pd), G2, and G3 using the MP2 geometries, as well as at the G3//MP4SDQ/6-311G(d,p) level. The energy profiles are further refined with the interpolated single-point energies method at the G3//MP2(full)/6-311G(d,p) level. The total rate constants match the experimental data reasonable well in the measured temperature range 1110-1340 K. It is shown that at low temperature α-abstraction may be the major reaction channel, while β-abstraction will have more contribution to the whole reaction rate as the temperature increases.

Homogeneous SPC/E water nucleation in large molecular dynamics simulations.

PubMed

Angélil, Raymond; Diemand, Jürg; Tanaka, Kyoko K; Tanaka, Hidekazu

2015-08-14

We perform direct large molecular dynamics simulations of homogeneous SPC/E water nucleation, using up to ∼ 4 ⋅ 10(6) molecules. Our large system sizes allow us to measure extremely low and accurate nucleation rates, down to ∼ 10(19) cm(-3) s(-1), helping close the gap between experimentally measured rates ∼ 10(17) cm(-3) s(-1). We are also able to precisely measure size distributions, sticking efficiencies, cluster temperatures, and cluster internal densities. We introduce a new functional form to implement the Yasuoka-Matsumoto nucleation rate measurement technique (threshold method). Comparison to nucleation models shows that classical nucleation theory over-estimates nucleation rates by a few orders of magnitude. The semi-phenomenological nucleation model does better, under-predicting rates by at worst a factor of 24. Unlike what has been observed in Lennard-Jones simulations, post-critical clusters have temperatures consistent with the run average temperature. Also, we observe that post-critical clusters have densities very slightly higher, ∼ 5%, than bulk liquid. We re-calibrate a Hale-type J vs. S scaling relation using both experimental and simulation data, finding remarkable consistency in over 30 orders of magnitude in the nucleation rate range and 180 K in the temperature range.

Glutamine Hydrolysis by Imidazole Glycerol Phosphate Synthase Displays Temperature Dependent Allosteric Activation

PubMed Central

Lisi, George P.; Currier, Allen A.; Loria, J. Patrick

2018-01-01

The enzyme imidazole glycerol phosphate synthase (IGPS) is a model for studies of long-range allosteric regulation in enzymes. Binding of the allosteric effector ligand N'-[5'-phosphoribulosyl)formimino]-5-aminoimidazole-4-carboxamide-ribonucleotide (PRFAR) stimulates millisecond (ms) timescale motions in IGPS that enhance its catalytic function. We studied the effect of temperature on these critical conformational motions and the catalytic mechanism of IGPS from the hyperthermophile Thermatoga maritima in an effort to understand temperature-dependent allostery. Enzyme kinetic and NMR dynamics measurements show that apo and PRFAR-activated IGPS respond differently to changes in temperature. Multiple-quantum Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion experiments performed at 303, 323, and 343 K (30, 50, and 70°C) reveal that millisecond flexibility is enhanced to a higher degree in apo IGPS than in the PRFAR-bound enzyme as the sample temperature is raised. We find that the flexibility of the apo enzyme is nearly identical to that of its PRFAR activated state at 343 K, whereas conformational motions are considerably different between these two forms of the enzyme at room temperature. Arrhenius analyses of these flexible sites show a varied range of activation energies that loosely correlate to allosteric communities identified by computational methods and reflect local changes in dynamics that may facilitate conformational sampling of the active conformation. In addition, kinetic assays indicate that allosteric activation by PRFAR decreases to 65-fold at 343 K, compared to 4,200-fold at 303 K, which mirrors the decreased effect of PRFAR on ms motions relative to the unactivated enzyme. These studies indicate that at the growth temperature of T. maritima, PFRAR is a weaker allosteric activator than it is at room temperature and illustrate that the allosteric mechanism of IGPS is temperature dependent. PMID:29468164

Wide-Temperature-Range Integrated Operational Amplifier

NASA Technical Reports Server (NTRS)

Mojarradi, Mohammad; Levanas, Greg; Chen, Yuan; Kolawa, Elizabeth; Cozy, Raymond; Blalock, Benjamin; Greenwell, Robert; Terry, Stephen

2007-01-01

A document discusses a silicon-on-insulator (SOI) complementary metal oxide/semiconductor (CMOS) integrated- circuit operational amplifier to be replicated and incorporated into sensor and actuator systems of Mars-explorer robots. This amplifier is designed to function at a supply potential less than or equal to 5.5 V, at any temperature from -180 to +120 C. The design is implemented on a commercial radiation-hard SOI CMOS process rated for a supply potential of less than or equal to 3.6 V and temperatures from -55 to +110 C. The design incorporates several innovations to achieve this, the main ones being the following: NMOS transistor channel lengths below 1 m are generally not used because research showed that this change could reduce the adverse effect of hot carrier injection on the lifetimes of transistors at low temperatures. To enable the amplifier to withstand the 5.5-V supply potential, a circuit topology including cascade devices, clamping devices, and dynamic voltage biasing was adopted so that no individual transistor would be exposed to more than 3.6 V. To minimize undesired variations in performance over the temperature range, the transistors in the amplifier are biased by circuitry that maintains a constant inversion coefficient over the temperature range.

Note: Motor-piezoelectricity coupling driven high temperature fatigue device

NASA Astrophysics Data System (ADS)

Ma, Z. C.; Du, X. J.; Zhao, H. W.; Ma, X. X.; Jiang, D. Y.; Liu, Y.; Ren, L. Q.

2018-01-01

The design and performance evaluation of a novel high temperature fatigue device simultaneously driven by servo motor and piezoelectric actuator is our focus. The device integrates monotonic and cyclic loading functions with a maximum tensile load of 1800 N, driving frequency of 50 Hz, alternating load of 95 N, and maximum service temperature of 1200 °C. Multimodal fatigue tests with arbitrary combinations of static and dynamic loads are achieved. At temperatures that range from RT to 1100 °C, the tensile and tensile-fatigue coupling mechanical behaviors of UM Co50 alloys are investigated to verify the feasibility of the device.

Validation and divergence of the activation energy barrier crossing transition at the AOT/lecithin reverse micellar interface.

PubMed

Narayanan, S Shankara; Sinha, Sudarson Sekhar; Sarkar, Rupa; Pal, Samir Kumar

2008-03-13

In this report, the validity and divergence of the activation energy barrier crossing model for the bound to free type water transition at the interface of the AOT/lecithin mixed reverse micelle (RM) has been investigated for the first time in a wide range of temperatures by time-resolved solvation of fluorophores. Here, picosecond-resolved solvation dynamics of two fluorescent probes, ANS (1-anilino-8-naphthalenesulfonic acid, ammonium salt) and Coumarin 500 (C-500), in the mixed RM have been carefully examined at 293, 313, 328, and 343 K. Using the dynamic light scattering (DLS) technique, the size of the mixed RMs at different temperatures was found to have an insignificant change. The solvation process at the reverse micellar interface has been found to be the activation energy barrier crossing type, in which interface-bound type water molecules get converted into free type water molecules. The activation energies, Ea, calculated for ANS and C-500 are 7.4 and 3.9 kcal mol(-1), respectively, which are in good agreement with that obtained by molecular dynamics simulation studies. However, deviation from the regular Arrhenius type behavior was observed for ANS around 343 K, which has been attributed to the spatial heterogeneity of the probe environments. Time-resolved fluorescence anisotropy decay of the probes has indicated the existence of the dyes in a range of locations in RM. With the increase in temperature, the overall anisotropy decay becomes faster revealing the lability of the microenvironment at elevated temperatures.

Relaxation processes and glass transition of confined polymer melts: A molecular dynamics simulation of 1,4-polybutadiene between graphite walls.

PubMed

Solar, M; Binder, K; Paul, W

2017-05-28

Molecular dynamics simulations of a chemically realistic model for 1,4-polybutadiene in a thin film geometry confined by two graphite walls are presented. Previous work on melts in the bulk has shown that the model faithfully reproduces static and dynamic properties of the real material over a wide temperature range. The present work studies how these properties change due to nano-confinement. The focus is on orientational correlations observable in nuclear magnetic resonance experiments and on the local intermediate incoherent neutron scattering function, F s (q z , z, t), for distances z from the graphite walls in the range of a few nanometers. Temperatures from about 2T g down to about 1.15T g , where T g is the glass transition temperature in the bulk, are studied. It is shown that weakly attractive forces between the wall atoms and the monomers suffice to effectively bind a polymer coil that is near the wall. For a wide regime of temperatures, the Arrhenius-like adsorption/desorption kinetics of the monomers is the slowest process, while very close to T g the Vogel-Fulcher-Tammann-like α-relaxation takes over. The α-process is modified only for z≤1.2 nm due to the density changes near the walls, less than expected from studies of coarse-grained (bead-spring-type) models. The weakness of the surface effects on the glass transition in this case is attributed to the interplay of density changes near the wall with the torsional potential. A brief discussion of pertinent experiments is given.

Thermoreversible Gels Composed of Colloidal Silica Rods with Short-Range Attractions

DOE PAGES

Murphy, Ryan P.; Hong, Kunlun; Wagner, Norman J.

2016-07-28

Dynamic arrest transitions of colloidal suspensions containing non-spherical particles are of interest for the design and processing of various particle technologies. To better understand the effects of particle shape anisotropy and attraction strength on gel and glass formation, we present a colloidal model system of octadecyl-coated silica rods, termed as adhesive hard rods (AHR), which enables control of rod aspect ratio and temperature-dependent interactions. The aspect ratios of silica rods were controlled by varying the initial TEOS concentration following the work of Kuijk et al. (J. Am. Chem. Soc., 2011, 133, 2346–2349) and temperature-dependent attractions were introduced by coating themore » calcined silica rods with an octadecyl-brush and suspending in tetradecane. The rod length and aspect ratio were found to increase with TEOS concentration as expected, while other properties such as the rod diameter, coating coverage, density, and surface roughness were nearly independent of the aspect ratio. Ultra-small angle X-ray scattering measurements revealed temperature-dependent attractions between octadecyl-coated silica rods in tetradecane, as characterized by a low-q upturn in the scattered intensity upon thermal quenching. Lastly, the rheology of a concentrated AHR suspension in tetradecane demonstrated thermoreversible gelation behavior, displaying a nearly 5 orders of magnitude change in the dynamic moduli as the temperature was cycled between 15 and 40 °C. We find the adhesive hard rod model system serves as a tunable platform to explore the combined influence of particle shape anisotropy and attraction strength on the dynamic arrest transitions in colloidal suspensions with thermoreversible, short-range attractions.« less

cGMP-Dependent Protein Kinase Inhibition Extends the Upper Temperature Limit of Stimulus-Evoked Calcium Responses in Motoneuronal Boutons of Drosophila melanogaster Larvae.

PubMed

Krill, Jennifer L; Dawson-Scully, Ken

2016-01-01

While the mammalian brain functions within a very narrow range of oxygen concentrations and temperatures, the fruit fly, Drosophila melanogaster, has employed strategies to deal with a much wider range of acute environmental stressors. The foraging (for) gene encodes the cGMP-dependent protein kinase (PKG), has been shown to regulate thermotolerance in many stress-adapted species, including Drosophila, and could be a potential therapeutic target in the treatment of hyperthermia in mammals. Whereas previous thermotolerance studies have looked at the effects of PKG variation on Drosophila behavior or excitatory postsynaptic potentials at the neuromuscular junction (NMJ), little is known about PKG effects on presynaptic mechanisms. In this study, we characterize presynaptic calcium ([Ca2+]i) dynamics at the Drosophila larval NMJ to determine the effects of high temperature stress on synaptic transmission. We investigated the neuroprotective role of PKG modulation both genetically using RNA interference (RNAi), and pharmacologically, to determine if and how PKG affects presynaptic [Ca2+]i dynamics during hyperthermia. We found that PKG activity modulates presynaptic neuronal Ca2+ responses during acute hyperthermia, where PKG activation makes neurons more sensitive to temperature-induced failure of Ca2+ flux and PKG inhibition confers thermotolerance and maintains normal Ca2+ dynamics under the same conditions. Targeted motoneuronal knockdown of PKG using RNAi demonstrated that decreased PKG expression was sufficient to confer thermoprotection. These results demonstrate that the PKG pathway regulates presynaptic motoneuronal Ca2+ signaling to influence thermotolerance of presynaptic function during acute hyperthermia.

Anomalous quantum critical spin dynamics in YFe2Al10

NASA Astrophysics Data System (ADS)

Huang, K.; Tan, C.; Zhang, J.; Ding, Z.; MacLaughlin, D. E.; Bernal, O. O.; Ho, P.-C.; Baines, C.; Wu, L. S.; Aronson, M. C.; Shu, L.

2018-04-01

We report results of a muon spin relaxation (μ SR ) study of YFe2Al10 , a quasi-two-dimensional (2D) nearly ferromagnetic metal in which unconventional quantum critical behavior is observed. No static Fe2 + magnetism, with or without long-range order, is found down to 19 mK. The dynamic muon spin relaxation rate λ exhibits power-law divergences in temperature and magnetic field, the latter for fields that are too weak to affect the electronic spin dynamics directly. We attribute this to the proportionality of λ (ωμ,T ) to the dynamic structure factor S (ωμ,T ) , where ωμ≈105-107s-1 is the muon Zeeman frequency. These results suggest critical divergences of S (ωμ,T ) in both temperature and frequency. Power-law scaling and a 2D dissipative quantum XY model both yield forms for S (ω ,T ) that agree with neutron scattering data (ω ≈1012s-1 ). Extrapolation to μ SR frequencies agrees semiquantitatively with the observed temperature dependence of λ (ωμ,T ) , but predicts frequency independence for ωμ≪T , in extreme disagreement with experiment. We conclude that the quantum critical spin dynamics of YFe2Al10 is not well understood at low frequencies.

Unusual concentration-dependent microscopic dynamics of dendrimers in aqueous solution

NASA Astrophysics Data System (ADS)

Wong, Kaikin; Wu, Chin Ming; Lam, Hak Fai; Chathoth, Suresh M.

2016-05-01

Dendrimers are novel three-dimensional, hyperbranched globular nanopolymeric macromolecules. The nanoscopic size, narrow polydispersity index, excellent control over molecular structure, availability of multiple functional groups at the periphery, and cavities in the interior made them very attractive candidate for drug delivery. In this communication, we have studied the microscopic dynamics of tetra-acid and pentaerythritol glycidyl ether dendrimers dissolved in aqueous solution with different concentrations. The effects of concentration and temperature to their long-range diffusion process are investigated by dynamic light scattering. Experimental results show a huge variation in the translational diffusion coefficient for the two dendrimers samples. Besides, the dependence of diffusion coefficients on concentration is unusually different in these dendrimer samples. Although the diffusion process follows Arrhenius relation with the temperature in both systems, the activation energy for the diffusion process has a distinct concentration dependence.

Compressed exponential relaxation in liquid silicon: Universal feature of the crossover from ballistic to diffusive behavior in single-particle dynamics

NASA Astrophysics Data System (ADS)

Morishita, Tetsuya

2012-07-01

We report a first-principles molecular-dynamics study of the relaxation dynamics in liquid silicon (l-Si) over a wide temperature range (1000-2200 K). We find that the intermediate scattering function for l-Si exhibits a compressed exponential decay above 1200 K including the supercooled regime, which is in stark contrast to that for normal "dense" liquids which typically show stretched exponential decay in the supercooled regime. The coexistence of particles having ballistic-like motion and those having diffusive-like motion is demonstrated, which accounts for the compressed exponential decay in l-Si. An attempt to elucidate the crossover from the ballistic to the diffusive regime in the "time-dependent" diffusion coefficient is made and the temperature-independent universal feature of the crossover is disclosed.

Temporally increasing spatial synchrony of North American temperature and bird populations

Treesearch

Walter D. Koenig; Andrew M. Liebhold

2016-01-01

The ecological impacts of modern global climate change are detectable in a wide variety of phenomena, ranging from shifts in species ranges to changes in community composition and human disease dynamics. So far, however, little attention has been given to temporal changes in spatial synchrony—the coincident change in abundance or value across the landscape—despite the...

Using Temperature Forecasts to Improve Seasonal Streamflow Forecasts in the Colorado and Rio Grande Basins

NASA Astrophysics Data System (ADS)

Lehner, F.; Wood, A.; Llewellyn, D.; Blatchford, D. B.; Goodbody, A. G.; Pappenberger, F.

2017-12-01

Recent studies have documented the influence of increasing temperature on streamflow across the American West, including snow-melt driven rivers such as the Colorado or Rio Grande. At the same time, some basins are reporting decreasing skill in seasonal streamflow forecasts, termed water supply forecasts (WSFs), over the recent decade. While the skill in seasonal precipitation forecasts from dynamical models remains low, their skill in predicting seasonal temperature variations could potentially be harvested for WSFs to account for non-stationarity in regional temperatures. Here, we investigate whether WSF skill can be improved by incorporating seasonal temperature forecasts from dynamical forecasting models (from the North American Multi Model Ensemble and the European Centre for Medium-Range Weather Forecast System 4) into traditional statistical forecast models. We find improved streamflow forecast skill relative to traditional WSF approaches in a majority of headwater locations in the Colorado and Rio Grande basins. Incorporation of temperature into WSFs thus provides a promising avenue to increase the robustness of current forecasting techniques in the face of continued regional warming.

Molecular dynamics equation of state for nonpolar geochemical fluids

NASA Astrophysics Data System (ADS)

Duan, Zhenhao; Møller, Nancy; Wears, John H.

1995-04-01

Remarkable agreement between molecular dynamics simulations and experimental measurements has been obtained for methane for a large range of intensive variables, including those corresponding to liquid/vapor coexistence. Using a simple Lennard-Jones potential the simulations not only predict the PVT properties up to 2000°C and 20,000 bar with errors less than 1.5%, but also reproduce phase equilibria well below 0°C with accuracy close to experiment. This two-parameter molecular dynamics equation of state (SOS) is accurate for a much larger range of temperatures and pressures than our previously published EOS with a total fifteen parameters or that of Angus et al. (1978) with thirty-three parameters. By simple scaling, it is possible to predict PVT and phase equilibria of other nonpolar and weakly polar species.

Microsecond simulations of the folding/unfolding thermodynamics of the Trp-cage mini protein

PubMed Central

Day, Ryan; Paschek, Dietmar; Garcia, Angel E.

2012-01-01

We study the unbiased folding/unfolding thermodynamics of the Trp-cage miniprotein using detailed molecular dynamics simulations of an all-atom model of the protein in explicit solvent, using the Amberff99SB force field. Replica-exchange molecular dynamics (REMD) simulations are used to sample the protein ensembles over a broad range of temperatures covering the folded and unfolded states, and at two densities. The obtained ensembles are shown to reach equilibrium in the 1 μs per replica timescale. The total simulation time employed in the calculations exceeds 100 μs. Ensemble averages of the fraction folded, pressure, and energy differences between the folded and unfolded states as a function of temperature are used to model the free energy of the folding transition, ΔG(P,T), over the whole region of temperature and pressures sampled in the simulations. The ΔG(P,T) diagram describes an ellipse over the range of temperatures and pressures sampled, predicting that the system can undergo pressure induced unfolding and cold denaturation at low temperatures and high pressures, and unfolding at low pressures and high temperatures. The calculated free energy function exhibits remarkably good agreement with the experimental folding transition temperature (Tf = 321 K), free energy and specific heat changes. However, changes in enthalpy and entropy are significantly different than the experimental values. We speculate that these differences may be due to the simplicity of the semi-empirical force field used in the simulations and that more elaborate force fields may be required to describe appropriately the thermodynamics of proteins. PMID:20408169

A THz heterodyne instrument for biomedical imaging applications

NASA Technical Reports Server (NTRS)

Siegel, Peter H.

2004-01-01

An ultra-wide-dynamic-range heterodyne imaging system operating at 2.5 THz is described. The instrument employs room temperature Schottky barrier diode mixers and far infrared gas laser sources developed for NASA space applications. A dynamic range of over 100dB at fixed intermediate frequencies has been realized. Amplitude/phase tracking circuitry results in stability of 0.02 dB and +-2 degrees of phase. The system is being employed to characterize biological (human and animal derived tissues) and a variety of materials of interest to NASA. This talk will describe the instrument and some of the early imaging experiments on everything from mouse tail to aerogel.

Development of test methodology for dynamic mechanical analysis instrumentation

NASA Technical Reports Server (NTRS)

Allen, V. R.

1982-01-01

Dynamic mechanical analysis instrumentation was used for the development of specific test methodology in the determination of engineering parameters of selected materials, esp. plastics and elastomers, over a broad range of temperature with selected environment. The methodology for routine procedures was established with specific attention given to sample geometry, sample size, and mounting techniques. The basic software of the duPont 1090 thermal analyzer was used for data reduction which simplify the theoretical interpretation. Clamps were developed which allowed 'relative' damping during the cure cycle to be measured for the fiber-glass supported resin. The correlation of fracture energy 'toughness' (or impact strength) with the low temperature (glassy) relaxation responses for a 'rubber-modified' epoxy system was negative in result because the low-temperature dispersion mode (-80 C) of the modifier coincided with that of the epoxy matrix, making quantitative comparison unrealistic.

Dynamics and thermodynamics of polymer glasses.

PubMed

Cangialosi, D

2014-04-16

The fate of matter when decreasing the temperature at constant pressure is that of passing from gas to liquid and, subsequently, from liquid to crystal. However, a class of materials can exist in an amorphous phase below the melting temperature. On cooling such materials, a glass is formed; that is, a material with the rigidity of a solid but exhibiting no long-range order. The study of the thermodynamics and dynamics of glass-forming systems is the subject of continuous research. Within the wide variety of glass formers, an important sub-class is represented by glass forming polymers. The presence of chain connectivity and, in some cases, conformational disorder are unfavourable factors from the point of view of crystallization. Furthermore, many of them, such as amorphous thermoplastics, thermosets and rubbers, are widely employed in many applications. In this review, the peculiarities of the thermodynamics and dynamics of glass-forming polymers are discussed, with particular emphasis on those topics currently the subject of debate. In particular, the following aspects will be reviewed in the present work: (i) the connection between the pronounced slowing down of glassy dynamics on cooling towards the glass transition temperature (Tg) and the thermodynamics; and, (ii) the fate of the dynamics and thermodynamics below Tg. Both aspects are reviewed in light of the possible presence of a singularity at a finite temperature with diverging relaxation time and zero configurational entropy. In this context, the specificity of glass-forming polymers is emphasized.

A hot tip: imaging phenomena using in situ multi-stimulus probes at high temperatures

NASA Astrophysics Data System (ADS)

Nonnenmann, Stephen S.

2016-02-01

Accurate high temperature characterization of materials remains a critical challenge to the continued advancement of various important energy, nuclear, electronic, and aerospace applications. Future experimental studies must assist these communities to progress past empiricism and derive deliberate, predictable designs of material classes functioning within active, extreme environments. Successful realization of systems ranging from fuel cells and batteries to electromechanical nanogenerators and turbines requires a dynamic understanding of the excitation, surface-mediated, and charge transfer phenomena which occur at heterophase interfaces (i.e. vapor-solid, liquid-solid, solid-solid) and impact overall performance. Advancing these frontiers therefore necessitates in situ (operando) characterization methods capable of resolving, both spatially and functionally, the coherence between these complex, collective excitations, and their respective response dynamics, through studies within the operating regime. This review highlights recent developments in scanning probe microscopy in performing in situ imaging at high elevated temperatures. The influence of and evolution from vacuum-based electron and tunneling microscopy are briefly summarized and discussed. The scope includes the use of high temperature imaging to directly observe critical phase transition, electronic, and electrochemical behavior under dynamic temperature settings, thus providing key physical parameters. Finally, both challenges and directions in combined instrumentation are proposed and discussed towards the end.

Temperature-dependent electrochemical heat generation in a commercial lithium-ion battery

NASA Astrophysics Data System (ADS)

Bandhauer, Todd M.; Garimella, Srinivas; Fuller, Thomas F.

2014-02-01

Lithium-ion batteries suffer from inherent thermal limitations (i.e., capacity fade and thermal runaway); thus, it is critical to understand heat generation experienced in the batteries under normal operation. In the current study, reversible and irreversible electrochemical heat generation rates were measured experimentally on a small commercially available C/LiFePO4 lithium-ion battery designed for high-rate applications. The battery was tested over a wide range of temperatures (10-60 °C) and discharge and charge rates (∼C/4-5C) to elucidate their effects. Two samples were tested in a specially designed wind tunnel to maintain constant battery surface temperature within a maximum variation of ±0.88 °C. A data normalization technique was employed to account for the observed capacity fade, which was largest at the highest rates. The heat rate was shown to increase with both increasing rate and decreasing temperature, and the reversible heat rate was shown to be significant even at the highest rate and temperature (7.4% at 5C and 55 °C). Results from cycling the battery using a dynamic power profile also showed that constant-current data predict the dynamic performance data well. In addition, the reversible heat rate in the dynamic simulation was shown to be significant, especially for charge-depleting HEV applications.

A new apparatus design for high temperature (up to 950°C) quasi-elastic neutron scattering in a controlled gaseous environment.

PubMed

al-Wahish, Amal; Armitage, D; al-Binni, U; Hill, B; Mills, R; Jalarvo, N; Santodonato, L; Herwig, K W; Mandrus, D

2015-09-01

A design for a sample cell system suitable for high temperature Quasi-Elastic Neutron Scattering (QENS) experiments is presented. The apparatus was developed at the Spallation Neutron Source in Oak Ridge National Lab where it is currently in use. The design provides a special sample cell environment under controlled humid or dry gas flow over a wide range of temperature up to 950 °C. Using such a cell, chemical, dynamical, and physical changes can be studied in situ under various operating conditions. While the cell combined with portable automated gas environment system is especially useful for in situ studies of microscopic dynamics under operational conditions that are similar to those of solid oxide fuel cells, it can additionally be used to study a wide variety of materials, such as high temperature proton conductors. The cell can also be used in many different neutron experiments when a suitable sample holder material is selected. The sample cell system has recently been used to reveal fast dynamic processes in quasi-elastic neutron scattering experiments, which standard probes (such as electrochemical impedance spectroscopy) could not detect. In this work, we outline the design of the sample cell system and present results demonstrating its abilities in high temperature QENS experiments.

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

Jain, Richa Naja, E-mail: ltprichanaja@gmail.com; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

In this work our main objective is to compute Dynamical correlations, Onsager coefficients and Maxwell-Stefan (MS) diffusivities for molten salt LiF-KF mixture at various thermodynamic states through Green–Kubo formalism for the first time. The equilibrium molecular dynamics (MD) simulations were performed using BHM potential for LiF–KF mixture. The velocity autocorrelations functions involving Li ions reflect the endurance of cage dynamics or backscattering with temperature. The magnitude of Onsager coefficients for all pairs increases with increase in temperature. Interestingly most of the Onsager coefficients has almost maximum magnitude at the eutectic composition indicating the most dynamic character of the eutectic mixture.more » MS diffusivity hence diffusion for all ion pairs increases in the system with increasing temperature. Smooth variation of the diffusivity values denies any network formation in the mixture. Also, the striking feature is the noticeable concentration dependence of MS diffusivity between cation-cation pair, Đ{sub Li-K} which remains negative for most of the concentration range but changes sign to become positive for higher LiF concentration. The negative MS diffusivity is acceptable as it satisfies the non-negative entropy constraint governed by 2{sup nd} law of thermodynamics. This high diffusivity also vouches the candidature of molten salt as a coolant.« less

Intramolecular and Lattice Dynamics in V6-nIVVnV O7(OCH3)12 Crystal

NASA Astrophysics Data System (ADS)

Yablokov, Yu. V.; Augustyniak-Jabłokow, M. A.; Borshch, S.; Daniel, C.; Hartl, H.

2006-08-01

Multi-nuclear mixed-valence clusters V4IVV2VO7(OCH3)12 were studied by X-band EPR in the temperature range 4.2-300 K. An isotropic exchange interactions between four VIV ions with individual spin Si=1/2 determine the energy levels structure of the compound with the total spin states S=0, 1, and 2, which are doubled and split due to the extra electron transfer. The spin-Hamiltonian approach was used for the analysis of the temperature dependences of the EPR spectra parameters and the cluster dynamics. Two types of the electron transfer are assumed: the single jump transfer leading to the splitting of the total spin states by intervals comparable in magnitude with the exchange parameter J≈100-150cm-1 and the double jump one resulting in dynamics. The dependence of the transition ratesνtr on the energy of the total spin states was observed. In particular, in the range 300-220 K the νtr ≈0.7×1010 cm-1 and below 180 K the νtr≈1×1010 cm-1 was estimated. The g-factors of the spin states were shown to depend on the values of the intermediate spins. A phase transition in the T-range 210-180 K leading to the change in the initial VIV ions localization was discovered.

Importance of liquid fragility for energy applications of ionic liquids

NASA Astrophysics Data System (ADS)

Sippel, Pit; Lunkenheimer, Peter; Krohns, Stephan; Thoms, Erik; Loidl, Alois

Ionic liquids (ILs) are salts that are liquid at ambient temperatures. The strong electrostatic forces between their molecular ions result, e.g., in low volatility and high stability for many members of this huge material class. For this reason they bear a high potential for new advancements in applications, e.g., as electrolytes in energy-storage devices such as supercapacitors or batteries, where the ionic conductivity is an essential figure of merit. Most ILs show dynamic properties typical for glassy matter, which dominate many of their physical properties. An important method to study these dynamical glass-properties is dielectric spectroscopy that can access relaxation times of dynamic processes and the conductivity in a broad frequency and temperature range. In the present contribution, we present results on a large variety of ionic liquids showing that the conductivity of ILs depends in a systematic way not only on their glass temperature but also on the so-called fragility, characterizing the non-canonical super-Arrhenius temperature dependence of their ionic mobility. This work was supported by the Deutsche Forschungsgemeinschaft via Research Unit FOR1394 and by the BMBF via ENREKON 03EK3015.

Dynamic recrystallization behavior of a biomedical Ti-13Nb-13Zr alloy.

PubMed

Bobbili, Ravindranadh; Madhu, V

2016-06-01

The dynamic recrystallization (DRX) behavior of a biomedical titanium Ti-13Nb-13Zr alloy has been investigated using the high temperature compression tests under wide range of strain rates (0.001-1/s) and temperatures 900-1050°C. A constitutive equation represented as a function of temperature, strain rate and true strain is developed and the hot deformation apparent activation energy is calculated about 534kJ/mol. By considering the exponential relationship between work-hardening rate (θ) and stress, a new mathematical model was proposed for predicting flow stress up to the critical strain during hot deformation. The mathematical model for predicting flow stress up to the critical strain exhibits better consistency and accuracy. The DRX kinetic equation of Ti-13Nb-13Zr alloy is described as XDRX=1-exp[-0.32(Ɛ-ƐcƐ(*))(2.3)] . The DRX kinetic model was validated by microstructure observation. It was also found that the process of DRX was promoted by decreasing strain rate and increasing deformation temperature. Eventually, the continuous dynamic recrystallization (CDRX) was identified to be the DRX mechanism using transmission electron microscope (TEM). Copyright © 2015 Elsevier Ltd. All rights reserved.

Microstructure evolution and dynamic recrystallization behavior of a powder metallurgy Ti-22Al-25Nb alloy during hot compression

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

Jia, Jianbo

The flow behavior of a powder metallurgy (P/M) Ti-22Al-25Nb alloy during hot compression tests has been investigated at a strain rate of 0.01 s{sup −1} and a temperature range of 980–1100 °C up to various true strains from 0.1 to 0.9. The effects of deformation temperature and strain on microstructure characterization and nucleation mechanisms of dynamic recrystallization (DRX) were assessed by means of Optical microscope (OM), electron backscatter diffraction (EBSD) and transmission electron microscope (TEM) techniques, respectively. The results indicated that the process of DRX was promoted by increasing deformation temperature and strain. By regression analysis, a power exponent relationshipmore » between peak stresses and sizes of stable DRX grains was developed. In addition, it is suggested that the discontinuous dynamic recrystallization (DDRX) and continuous dynamic recrystallization (CDRX) controlled nucleation mechanisms for DRX grains operated simultaneously during the whole hot process, and which played the leading role varied with hot process parameters of temperature and strain. It was further demonstrated that the CDRX featured by progressive subgrain rotation was weakened by elevating deformation temperatures. - Highlights: •Flow behavior of a P/M Ti-22Al-25Nb is studied by hot compression tests. •Microstructure evolution of alloy is affected by deformation temperature and strain. •The relationship between peak stress and stable DRX grain size was developed. •The process of DRX was promoted by increasing deformation temperature and strain. •Nucleation mechanisms of DRX were identified by EBSD analysis and TEM observation.« less

Dynamics of Hydrophobic Core Phenylalanine Residues Probed by Solid-State Deuteron NMR

PubMed Central

Vugmeyster, Liliya; Ostrovsky, Dmitry; Villafranca, Toni; Sharp, Janelle; Xu, Wei; Lipton, Andrew S.; Hoatson, Gina L.; Vold, Robert L.

2016-01-01

We conducted a detailed investigation of the dynamics of two phenylalanine side chains in the hydrophobic core of the villin headpiece subdomain protein (HP36) in the hydrated powder state over the 298–80 K temperature range. Our main tools were static deuteron NMR measurements of longitudinal relaxation and line shapes supplemented with computational modeling. The temperature dependence of the relaxation times reveals the presence of two main mechanisms that can be attributed to the ring-flips, dominating at high temperatures, and small-angle fluctuations, dominating at low temperatures. The relaxation is non-exponential at all temperatures with the extent of non-exponentiality increasing from higher to lower temperatures. This behavior suggests a distribution of conformers with unique values of activation energies. The central values of the activation energies for the ring-flipping motions are among the smallest reported for aromatic residues in peptides and proteins and point to a very mobile hydrophobic core. The analysis of the widths of the distributions, in combination with the earlier results on the dynamics of flanking methyl groups (Vugmeyster et al., J. Phys. Chem. B 2013, 117, 6129–6137), suggests that the hydrophobic core undergoes slow concerted fluctuations. There is a pronounced effect of dehydration on the ring-flipping motions, which shifts the distribution toward more rigid conformers. The cross-over temperature between the regions of dominance of the small-angle fluctuations and ring-flips shifts from 195 K in the hydrated protein to 278 K in the dry one. This result points to the role of solvent in softening the core and highlights aromatic residues as markers of the protein dynamical transitions. PMID:26529128

Dynamics of Hydrophobic Core Phenylalanine Residues Probed by Solid-State Deuteron NMR

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

Vugmeyster, Liliya; Ostrovsky, Dmitry; Villafranca, Toni

We conducted a detailed investigation of the dynamics of two phenylalanine side chains in the hydrophobic core of the villin headpiece subdomain protein (HP36) in the hydrated powder state over the 298–80 K temperature range. We utilized static deuteron NMR measurements of longitudinal relaxation and line shapes supplemented with computational modeling. The temperature dependence of the relaxation times reveals the presence of two main mechanisms that can be attributed to the ring-flips, dominating at high temperatures, and small-angle fluctuations, dominating at low temperatures. The relaxation is non- exponential at all temperatures with the extent of non-exponentiality increasing from higher tomore » lower temperatures. This behavior suggests a distribution of conformers with unique values of activation energies. The central values of the activation energies for the ring-flipping motions are among the smallest reported for aromatic residues in peptides and proteins and point to a very mobile hydrophobic core. The analysis of the widths of the distributions, in combination with the earlier results on the dynamics of flanking methyl groups (Vugmeyster et al., J. Phys. Chem. 2013, 117, 6129–6137), suggests that the hydrophobic core undergoes concerted fluctuations. There is a pronounced effect of dehydration on the ring-flipping motions, which shifts the distribution toward more rigid conformers. The cross-over temperature between the regions of dominance of the small-angle fluctuations and ring-flips shifts from 195 K in the hydrated protein to 278 K in the dry one. This result points to the role of solvent in the onset of the concerted fluctuations of the core and highlights aromatic residues as markers of the protein dynamical transitions.« less

Temperature dependence of fast carbonyl backbone dynamics in chicken villin headpiece subdomain

PubMed Central

Vugmeyster, Liliya; Ostrovsky, Dmitry

2012-01-01

Temperature-dependence of protein dynamics can provide information on details of the free energy landscape by probing the characteristics of the potential responsible for the fluctuations. We have investigated the temperature-dependence of picosecond to nanosecond backbone dynamics at carbonyl carbon sites in chicken villin headpiece subdomain protein using a combination of three NMR relaxation rates: 13C′ longitudinal rate, and two cross-correlated rates involving dipolar and chemical shift anisotropy (CSA) relaxation mechanisms, 13C′/13C′−13Cα CSA/dipolar and 13C′/13C′−15N CSA/dipolar. Order parameters have been extracted using the Lipari-Szabo model-free approach assuming a separation of the time scales of internal and molecular motions in the 2–16°C temperature range. There is a gradual deviation from this assumption from lower to higher temperatures, such that above 16°C the separation of the time scales is inconsistent with the experimental data and, thus, the Lipari-Szabo formalism can not be applied. While there are variations among the residues, on the average the order parameters indicate a markedly steeper temperature dependence at backbone carbonyl carbons compared to that probed at amide nitrogens in an earlier study. This strongly advocates for probing sites other than amide nitrogen for accurate characterization of the potential and other thermodynamics characteristics of protein backbone. PMID:21416162

Simulative method for determining the optimal operating conditions for a cooling plate for lithium-ion battery cell modules

NASA Astrophysics Data System (ADS)

Smith, Joshua; Hinterberger, Michael; Hable, Peter; Koehler, Juergen

2014-12-01

Extended battery system lifetime and reduced costs are essential to the success of electric vehicles. An effective thermal management strategy is one method of enhancing system lifetime increasing vehicle range. Vehicle-typical space restrictions favor the minimization of battery thermal management system (BTMS) size and weight, making their production and subsequent vehicle integration extremely difficult and complex. Due to these space requirements, a cooling plate as part of a water-glycerol cooling circuit is commonly implemented. This paper presents a computational fluid dynamics (CFD) model and multi-objective analysis technique for determining the thermal effect of coolant flow rate and inlet temperature in a cooling plate-at a range of vehicle operating conditions-on a battery system, thereby providing a dynamic input for one-dimensional models. Traditionally, one-dimensional vehicular thermal management system models assume a static heat input from components such as a battery system: as a result, the components are designed for a set coolant input (flow rate and inlet temperature). Such a design method is insufficient for dynamic thermal management models and control strategies, thereby compromising system efficiency. The presented approach allows for optimal BMTS design and integration in the vehicular coolant circuit.

High temperature annealing of ion irradiated tungsten

DOE PAGES

Ferroni, Francesco; Yi, Xiaoou; Arakawa, Kazuto; ...

2015-03-21

In this study, transmission electron microscopy of high temperature annealing of pure tungsten irradiated by self-ions was conducted to elucidate microstructural and defect evolution in temperature ranges relevant to fusion reactor applications (500–1200°C). Bulk isochronal and isothermal annealing of ion irradiated pure tungsten (2 MeV W + ions, 500°C, 1014 W +/cm 2) with temperatures of 800, 950, 1100 and 1400°C, from 0.5 to 8 h, was followed by ex situ characterization of defect size, number density, Burgers vector and nature. Loops with diameters larger than 2–3 nm were considered for detailed analysis, among which all loops had View themore » MathML source and were predominantly of interstitial nature. In situ annealing experiments from 300 up to 1200°C were also carried out, including dynamic temperature ramp-ups. These confirmed an acceleration of loop loss above 900°C. At different temperatures within this range, dislocations exhibited behaviour such as initial isolated loop hopping followed by large-scale rearrangements into loop chains, coalescence and finally line–loop interactions and widespread absorption by free-surfaces at increasing temperatures. An activation energy for the annealing of dislocation length was obtained, finding E a=1.34±0.2 eV for the 700–1100°C range.« less

Seasonality in cholera dynamics: A rainfall-driven model explains the wide range of patterns in endemic areas

NASA Astrophysics Data System (ADS)

Baracchini, Theo; King, Aaron A.; Bouma, Menno J.; Rodó, Xavier; Bertuzzo, Enrico; Pascual, Mercedes

2017-10-01

Seasonal patterns in cholera dynamics exhibit pronounced variability across geographical regions, showing single or multiple peaks at different times of the year. Although multiple hypotheses related to local climate variables have been proposed, an understanding of this seasonal variation remains incomplete. The historical Bengal region, which encompasses the full range of cholera's seasonality observed worldwide, provides a unique opportunity to gain insights on underlying environmental drivers. Here, we propose a mechanistic, rainfall-temperature driven, stochastic epidemiological model which explicitly accounts for the fluctuations of the aquatic reservoir, and analyze with this model the historical dataset of cholera mortality in the Bengal region. Parameters are inferred with a recently developed sequential Monte Carlo method for likelihood maximization in partially observed Markov processes. Results indicate that the hydrological regime is a major driver of the seasonal dynamics of cholera. Rainfall tends to buffer the propagation of the disease in wet regions due to the longer residence times of water in the environment and an associated dilution effect, whereas it enhances cholera resurgence in dry regions. Moreover, the dynamics of the environmental water reservoir determine whether the seasonality is unimodal or bimodal, as well as its phase relative to the monsoon. Thus, the full range of seasonal patterns can be explained based solely on the local variation of rainfall and temperature. Given the close connection between cholera seasonality and environmental conditions, a deeper understanding of the underlying mechanisms would allow the better management and planning of public health policies with respect to climate variability and climate change.

Study of methods of improving the performance of the Langley Research Center Transonic Dynamics Tunnel (TDT)

NASA Technical Reports Server (NTRS)

1973-01-01

A study has been made of possible ways to improve the performance of the Langley Research Center's Transonic Dynamics Tunnel (TDT). The major effort was directed toward obtaining increased dynamic pressure in the Mach number range from 0.8 to 1.2, but methods to increase Mach number capability were also considered. Methods studied for increasing dynamic pressure capability were higher total pressure, auxiliary suction, reducing circuit losses, reduced test medium temperature, smaller test section and higher molecular weight test medium. Increased Mach number methods investigated were nozzle block inserts, variable geometry nozzle, changes in test section wall configuration, and auxiliary suction.

Viscosity minima in binary mixtures of ionic liquids + molecular solvents.

PubMed

Tariq, M; Shimizu, K; Esperança, J M S S; Canongia Lopes, J N; Rebelo, L P N

2015-05-28

The viscosity (η) of four binary mixtures (ionic liquids plus molecular solvents, ILs+MSs) was measured in the 283.15 < T/K < 363.15 temperature range. Different IL/MS combinations were selected in such a way that the corresponding η(T) functions exhibit crossover temperatures at which both pure components present identical viscosity values. Consequently, most of the obtained mixture isotherms, η(x), exhibit clear viscosity minima in the studied T-x range. The results are interpreted using auxiliary molecular dynamics (MD) simulation data in order to correlate the observed η(T,x) trends with the interactions in each mixture, including the balance between electrostatic forces and hydrogen bonding.

Fiber Bragg Grating Based System for Temperature Measurements

NASA Astrophysics Data System (ADS)

Tahir, Bashir Ahmed; Ali, Jalil; Abdul Rahman, Rosly

In this study, a fiber Bragg grating sensor for temperature measurement is proposed and experimentally demonstrated. In particular, we point out that the method is well-suited for monitoring temperature because they are able to withstand a high temperature environment, where standard thermocouple methods fail. The interrogation technologies of the sensor systems are all simple, low cost and effective as well. In the sensor system, fiber grating was dipped into a water beaker that was placed on a hotplate to control the temperature of water. The temperature was raised in equal increments. The sensing principle is based on tracking of Bragg wavelength shifts caused by the temperature change. So the temperature is measured based on the wavelength-shifts of the FBG induced by the heating water. The fiber grating is high temperature stable excimer-laser-induced grating and has a linear function of wavelength-temperature in the range of 0-285°C. A dynamic range of 0-285°C and a sensitivity of 0.0131 nm/°C almost equal to that of general FBG have been obtained by this sensor system. Furthermore, the correlation of theoretical analysis and experimental results show the capability and feasibility of the purposed technique.

Ab initio simulations of molten Ni alloys

NASA Astrophysics Data System (ADS)

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

2010-06-01

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

Direct ab initio dynamics study of the reaction of C 2(A 3Π u) radical with C 2H 6

NASA Astrophysics Data System (ADS)

Li, Na; Huo, Rui-Ping; Zhang, Xiang; Huang, Xu-Ri; Li, Ji-Lai; Sun, Chia-Chung

2011-02-01

The reaction of C 2 (A 3Π u) with C 2H 6 has been investigated at the BMC-CCSD//BB1K/6-311+G(2d, 2p) level. The classical barrier height for H-abstraction reaction is calculated to be 3.32 kcal/mol and the electron transfer behavior is also analyzed in detail. The rate constants are calculated by TST, CVT, and CVT/SCT over a wide temperature range 50-3000 K. The results indicate: (1) variational effect is small and nonclassical reflection effect is important to the H abstraction in high temperature region; and (2) variational effect is negligible and tunneling effect cooperating with the nonclassical reflection effect makes the rate constant temperature independence in low-temperature range. The CVT/SCT rate constants are in excellent agreement with experimental values.

Study of steel crack resistance under dynamic loading and temperature range 20-300 °C

NASA Astrophysics Data System (ADS)

Novikov, S. A.; Pushkov, V. A.

1996-05-01

The paper describes an experimental technique to measure crack resistance (plane stress-intensity factor) K1C of structural materials at loading rates up to 2ṡ106MPaṡm1/2ṡs-1 and temperatures 20-300 °C. This technique is based on the known Kolsky method using split Hopkinson bars. The tests were performed using compact WOL-specimens of steel St.3.

Results of a Study for a Long Range Coilgun Naval Bombardment System

DTIC Science & Technology

2001-04-26

for armatures at liquid nitrogen temperature of -193°C are about 13% greater than that achieved with a room temperature initial condition. This...Dynamics Symposium Proceedings To order the complete compilation report, use : ADA404787 The component part is provided here to allow users access to...round and kinetic energy round lethality as a result of the higher impact velocity. It provides flexibility for use of multiple projectile types from

A dynamic growth model of vegetative soya bean plants: model structure and behaviour under varying root temperature and nitrogen concentration

NASA Technical Reports Server (NTRS)

Lim, J. T.; Wilkerson, G. G.; Raper, C. D. Jr; Gold, H. J.

1990-01-01

A differential equation model of vegetative growth of the soya bean plant (Glycine max (L.) Merrill cv. Ransom') was developed to account for plant growth in a phytotron system under variation of root temperature and nitrogen concentration in nutrient solution. The model was tested by comparing model outputs with data from four different experiments. Model predictions agreed fairly well with measured plant performance over a wide range of root temperatures and over a range of nitrogen concentrations in nutrient solution between 0.5 and 10.0 mmol NO3- in the phytotron environment. Sensitivity analyses revealed that the model was most sensitive to changes in parameters relating to carbohydrate concentration in the plant and nitrogen uptake rate.

Investigation of Oxygen Diffusion in Irradiated UO2 with MD Simulation

NASA Astrophysics Data System (ADS)

Günay, Seçkin D.

2016-11-01

In this study, irradiated UO2 is analyzed by atomistic simulation method to obtain diffusion coefficient of oxygen ions. For this purpose, a couple of molecular dynamics (MD) supercells containing Frenkel, Schottky, vacancy and interstitial types for both anion and cation defects is constructed individually. Each of their contribution is used to calculate the total oxygen diffusion for both intrinsic and extrinsic ranges. The results display that irradiation-induced defects contribute the most to the overall oxygen diffusion at temperatures below 800-1,200 K. This result is quite sensible because experimental data shows that, from room temperature to about 1,500 K, irradiation-induced swelling decreases and irradiated UO2 lattice parameter is gradually recovered because defects annihilate each other. Another point is that, concentration of defects enhances the irradiation-induced oxygen diffusion. Irradiation type also has the similar effect, namely oxygen diffusion in crystals irradiated with α-particles is more than the crystals irradiated with neutrons. Dynamic Frenkel defects dominate the oxygen diffusion data above 1,500—1,800 K. In all these temperature ranges, thermally induced Frenkel defects make no significant contribution to overall oxygen diffusion.

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

NASA Astrophysics Data System (ADS)

Liu, Xuepeng; Lu, Pin; Zhai, Hua; Wu, Yucheng

2018-03-01

Atomistic molecular dynamics (MD) simulations are performed to study the surface density of passivating monolayers of alkylthiol chains on gold nanocrystals at temperatures ranging from 1 to 800 K. The results show that the surface density of alkylthiol monolayer reaches a maximum value at near room temperature (200-300 K), while significantly decreases with increasing temperature in the higher temperature region (> 300 {{K}}), and slightly decreases with decreasing temperature at low temperature (< 200 {{K}}). We find that the temperature dependence of surface ligand density in the higher temperature region is attributed to the substantial ligand desorption induced by the thermal fluctuation, while that at low temperature results from the reduction in entropy caused by the change in the ordering of passivating monolayer. These results are expected helpful to understand the temperature-dependent surface coverage of gold nanocrystals.

Effects of pressure on the dynamics of a hyperthermophilic protein revealed by quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Shrestha, U. R.; Bhowmik, D.; Copley, J. R. D.; Tyagi, M.; Leao, J. B.; Chu, X.-Q.

Inorganic pyrophosphatase (IPPase) from Thermococcus thioreducens is a large oligomeric protein derived from hyperthermophilic microorganism that is found near hydrothermal vents deep under the sea, where the pressure is nearly 100 MPa. Here we study the effects of pressure on the conformational flexibility and relaxation dynamics of IPPase over a wide temperature range using quasielastic neutron scattering (QENS) technique. Two spectrometers were used to investigate the β-relaxation dynamics of proteins in time ranges from 2 to 25 ps, and from 100 ps to 2 ns. Our results reveal that, under the pressure of 100 MPa, IPPase displays much faster relaxation dynamics than a mesophilic model protein, hen egg white lysozyme (HEWL), opposite to what we observed previously under the ambient pressure. These contradictory observations imply that high pressure affects the dynamical properties of proteins by distorting their energy landscapes. Accordingly, we derived a general schematic denaturation phase diagram that can be used as a general picture to understand the effects of pressure on protein dynamics and activities Wayne State Univ Startup Fund.

Temperature-Dependent Dielectric Properties of Al/Epoxy Nanocomposites

NASA Astrophysics Data System (ADS)

Wang, Zijun; Zhou, Wenying; Sui, Xuezhen; Dong, Lina; Cai, Huiwu; Zuo, Jing; Chen, Qingguo

2016-06-01

Broadband dielectric spectroscopy was carried out to study the transition in electrical properties of Al/epoxy nanocomposites over the frequency range of 1-107 Hz and the temperature range of -20°C to 200°C. The dielectric permittivity, dissipation factor, and electrical conductivity of the nanocomposites increased with temperature and showed an abrupt increase around the glass transition temperature ( T g). The results clearly reveal an interesting transition of the electrical properties with increasing temperature: insulator below 70°C, conductor at about 70°C. The behavior of the transition in electrical properties of the nanocomposites was explored at different temperatures. The presence of relaxation peaks in the loss tangent and electric modulus spectra of the nanocomposites confirms that the chain segmental dynamics of the polymer is accompanied by the absorption of energy given to the system. It is suggested that the temperature-dependent transition of the electric properties in the nanocomposite is closely associated with the α-relaxation. The large increase in the dissipation factor and electric conductivity depends on the direct current conduction of thermally activated charge carriers resulting from the epoxy matrix above T g.

Simulated GOLD Observations of Atmospheric Waves

NASA Astrophysics Data System (ADS)

Correira, J.; Evans, J. S.; Lumpe, J. D.; Rusch, D. W.; Chandran, A.; Eastes, R.; Codrescu, M.

2016-12-01

The Global-scale Observations of the Limb and Disk (GOLD) mission will measure structures in the Earth's airglow layer due to dynamical forcing by vertically and horizontally propagating waves. These measurements focus on global-scale structures, including compositional and temperature responses resulting from dynamical forcing. Daytime observations of far-UV emissions by GOLD will be used to generate two-dimensional maps of the ratio of atomic oxygen and molecular nitrogen column densities (ΣO/N2 ) as well as neutral temperature that provide signatures of large-scale spatial structure. In this presentation, we use simulations to demonstrate GOLD's capability to deduce periodicities and spatial dimensions of large-scale waves from the spatial and temporal evolution observed in composition and temperature maps. Our simulations include sophisticated forward modeling of the upper atmospheric airglow that properly accounts for anisotropy in neutral and ion composition, temperature, and solar illumination. Neutral densities and temperatures used in the simulations are obtained from global circulation and climatology models that have been perturbed by propagating waves with a range of amplitudes, periods, and sources of excitation. Modeling of airglow emission and predictions of ΣO/N2 and neutral temperatures are performed with the Atmospheric Ultraviolet Radiance Integrated Code (AURIC) and associated derived product algorithms. Predicted structure in ΣO/N2 and neutral temperature due to dynamical forcing by propagating waves is compared to existing observations. Realistic GOLD Level 2 data products are generated from simulated airglow emission using algorithm code that will be implemented operationally at the GOLD Science Data Center.

Controlling laser-induced magnetization reversal dynamics in a rare-earth iron garnet across the magnetization compensation point

NASA Astrophysics Data System (ADS)

Deb, Marwan; Molho, Pierre; Barbara, Bernard; Bigot, Jean-Yves

2018-04-01

In this work we explore the ultrafast magnetization dynamics induced by femtosecond laser pulses in a doped film of gadolinium iron garnet over a broad temperature range including the magnetization compensation point TM. By exciting the phonon-assisted 6S→4G and 6S→4P electronic d -d transitions simultaneously by one- and two-photon absorption processes, we find out that the transfer of heat energy from the lattice to the spin has, at a temperature slightly below TM, a large influence on the magnetization dynamics. In particular, we show that the speed and the amplitude of the magnetization dynamics can be strongly increased when increasing either the external magnetic field or the laser energy density. The obtained results are explained by a magnetization reversal process across TM. Furthermore, we find that the dynamics has unusual characteristics which can be understood by considering the weak spin-phonon coupling in magnetic garnets. These results open new perspectives for controlling the magnetic state of magnetic dielectrics using an ultrashort optically induced heat pulse.

Collective Dynamics and Strong Pinning near the Onset of Charge Order in La1.48Nd0.4Sr0.12CuO4

NASA Astrophysics Data System (ADS)

Baity, P. G.; Sasagawa, T.; Popović, Dragana

2018-04-01

The dynamics of charge-ordered states is one of the key issues in underdoped cuprate high-temperature superconductors, but static short-range charge-order (CO) domains have been detected in almost all cuprates. We probe the dynamics across the CO (and structural) transition in La1.48Nd0.4Sr0.12CuO4 by measuring nonequilibrium charge transport, or resistance R as the system responds to a change in temperature and to an applied magnetic field. We find evidence for metastable states, collective behavior, and criticality. The collective dynamics in the critical regime indicates strong pinning by disorder. Surprisingly, nonequilibrium effects, such as avalanches in R , are revealed only when the critical region is approached from the charge-ordered phase. Our results on La1.48Nd0.4Sr0.12CuO4 provide the long-sought evidence for the fluctuating order across the CO transition, and also set important constraints on theories of dynamic stripes.

Temperature-induced mismatches between consumption and metabolism reduce consumer fitness.

PubMed

Lemoine, Nathan P; Burkepile, Deron E

2012-11-01

As physiological processes of ectotherms are coupled to environmental temperature, climate change will likely alter their fundamental biological rates, including metabolism, consumption, growth, and reproduction. Here we combine the metabolic theory of ecology (MTE) with metabolism and consumption measurements of a model organism, the urchin Lytechinus variegatus, to test how climate change will affect consumer fitness. Unexpectedly, we found that metabolism and consumption exhibit different scaling relationships with temperature and are mismatched at high temperatures. This led to a dramatic reduction in ingestion efficiency and potentially in consumer fitness. Using metaanalysis, we showed that such temperature-driven mismatches between consumption and metabolism are common across taxa and frequently lead to reduced consumer fitness. Our empirical and synthetic analyses identify a mechanism by which climate change reduces the fitness of ectotherm consumers that may be applied to a broad array of taxonomic groups. Moreover, we showed that the assumptions of MTE do not hold at temperatures near the upper range of species' thermal tolerances for a wide array of taxa. Models using MTE to predict the effects of climate change on consumer-resource dynamics may therefore be underestimating the consequences of rising temperatures on population and community dynamics.

Longitudinal and transverse spin dynamics of donor-bound electrons in fluorine-doped ZnSe: Spin inertia versus Hanle effect

NASA Astrophysics Data System (ADS)

Heisterkamp, F.; Zhukov, E. A.; Greilich, A.; Yakovlev, D. R.; Korenev, V. L.; Pawlis, A.; Bayer, M.

2015-06-01

The spin dynamics of strongly localized donor-bound electrons in fluorine-doped ZnSe epilayers is studied using pump-probe Kerr rotation techniques. A method exploiting the spin inertia is developed and used to measure the longitudinal spin relaxation time T1 in a wide range of magnetic fields, temperatures, and pump densities. The T1 time of the donor-bound electron spin of about 1.6 μ s remains nearly constant for external magnetic fields varied from zero up to 2.5 T (Faraday geometry) and in a temperature range 1.8-45 K. These findings impose severe restrictions on possible spin relaxation mechanisms. In our opinion they allow us to rule out scattering between free and donor-bound electrons, jumping of electrons between different donor centers, scattering between phonons and donor-bound electrons, and with less certainty charge fluctuations in the environment of the donors caused by the 1.5 ps pulsed laser excitation.

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sterzi, A.; Crepaldi, A.; Cilento, F.; Manzoni, G.; Frantzeskakis, E.; Zacchigna, M.; van Heumen, E.; Huang, Y. K.; Golden, M. S.; Parmigiani, F.

2016-08-01

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. The transient electronic population above the Fermi level can be described by a time-dependent Fermi-Dirac distribution. By solving a two-temperature model that well reproduces the relaxation dynamics of the effective electronic temperature, we estimate the electron-phonon coupling constant λ to range from 0.13 ±0.03 to 0.04 ±0.01 . These extremes are obtained assuming a coupling of the electrons with either a phonon mode at 10 or 19 meV. A realistic value of the average phonon energy will give an actual value of λ within this range. Our results provide an experimental report on the material electron-phonon coupling, contributing to both the electronic transport and the macroscopic thermodynamic properties of SmB6.

Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions

NASA Astrophysics Data System (ADS)

Boyarchenkov, A. S.; Potashnikov, S. I.; Nekrasov, K. A.; Kupryazhkin, A. Ya.

2012-08-01

Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near -20 GPa, saturated near 25 GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768-49 152 particles (volume range of 10-1000 nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting.

Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics

NASA Astrophysics Data System (ADS)

Nandi, Rana; Schramm, Stefan

2018-01-01

We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.

Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field.

PubMed

Radosinski, Lukasz; Labus, Karolina

2017-10-05

Polyvinyl alcohol (PVA) is a material with a variety of applications in separation, biotechnology, and biomedicine. Using combined Monte Carlo and molecular dynamics techniques, we present an extensive comparative study of second- and third-generation force fields Universal, COMPASS, COMPASS II, PCFF, and the newly developed INTERFACE, as applied to this system. In particular, we show that an INTERFACE force field provides a possibility of composing a reliable atomistic model to reproduce density change of PVA matrix in a narrow temperature range (298-348 K) and calculate a thermal expansion coefficient with reasonable accuracy. Thus, the INTERFACE force field may be used to predict mechanical properties of the PVA system, being a scaffold for hydrogels, with much greater accuracy than latter approaches. Graphical abstract Molecular Dynamics and Monte Carlo studies indicate that it is possible to predict properties of the PVA in narrow temperature range by using the INTERFACE force field.

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations.

PubMed

Sosso, Gabriele C; Miceli, Giacomo; Caravati, Sebastiano; Giberti, Federico; Behler, Jörg; Bernasconi, Marco

2013-12-19

Phase change materials are of great interest as active layers in rewritable optical disks and novel electronic nonvolatile memories. These applications rest on a fast and reversible transformation between the amorphous and crystalline phases upon heating, taking place on the nanosecond time scale. In this work, we investigate the microscopic origin of the fast crystallization process by means of large-scale molecular dynamics simulations of the phase change compound GeTe. To this end, we use an interatomic potential generated from a Neural Network fitting of a large database of ab initio energies. We demonstrate that in the temperature range of the programming protocols of the electronic memories (500-700 K), nucleation of the crystal in the supercooled liquid is not rate-limiting. In this temperature range, the growth of supercritical nuclei is very fast because of a large atomic mobility, which is, in turn, the consequence of the high fragility of the supercooled liquid and the associated breakdown of the Stokes-Einstein relation between viscosity and diffusivity.

Bounds on Energy Absorption and Prethermalization in Quantum Systems with Long-Range Interactions

NASA Astrophysics Data System (ADS)

Ho, Wen Wei; Protopopov, Ivan; Abanin, Dmitry A.

2018-05-01

Long-range interacting systems such as nitrogen vacancy centers in diamond and trapped ions serve as experimental setups to probe a range of nonequilibrium many-body phenomena. In particular, via driving, various effective Hamiltonians with physics potentially quite distinct from short-range systems can be realized. In this Letter, we derive general rigorous bounds on the linear response energy absorption rates of periodically driven systems of spins or fermions with long-range interactions that are sign changing and fall off as 1 /rα with α >d /2 . We show that the disorder averaged energy absorption rate at high temperatures decays exponentially with the driving frequency. This strongly suggests the presence of a prethermal plateau in which dynamics is governed by an effective, static Hamiltonian for long times, and we provide numerical evidence to support such a statement. Our results are relevant for understanding timescales of heating and new dynamical regimes described by effective Hamiltonians in such long-range systems.

Momentum-space cluster dual-fermion method

NASA Astrophysics Data System (ADS)

Iskakov, Sergei; Terletska, Hanna; Gull, Emanuel

2018-03-01

Recent years have seen the development of two types of nonlocal extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range momentum-dependent correlations nonperturbatively. On the other hand, diagrammatic extensions, such as the dual-fermion theory, recover long-ranged corrections perturbatively. The correct treatment of both strong short-ranged and weak long-ranged correlations within the same framework is therefore expected to lead to a quick convergence of results, and offers the potential of obtaining smooth self-energies in nonperturbative regimes of phase space. In this paper, we present an exact cluster dual-fermion method based on an expansion around the dynamical cluster approximation. Unlike previous formulations, our method does not employ a coarse-graining approximation to the interaction, which we show to be the leading source of error at high temperature, and converges to the exact result independently of the size of the underlying cluster. We illustrate the power of the method with results for the second-order cluster dual-fermion approximation to the single-particle self-energies and double occupancies.

Soil temperature and moisture dynamics after experimental irrigation on two contrasting soils on the Santa Rita Experimental Range: Implications for mesquite establishment

Treesearch

Nathan B. English; David G. Williams; Jake F. Weltzin

2003-01-01

We established a large-scale manipulative experiment in a semidesert grassland on the Santa Rita Experimental Range to determine how the recruitment and physiology of woody plants (Prosopis velutina Woot.) are affected by invasive grasses, seasonal precipitation regimes, and underlying soil characteristics. We established 72 2.8-m2 plots beneath six large rainout...

Vanishing amplitude of backbone dynamics causes a true protein dynamical transition: H2 NMR studies on perdeuterated C-phycocyanin

NASA Astrophysics Data System (ADS)

Kämpf, Kerstin; Kremmling, Beke; Vogel, Michael

2014-03-01

Using a combination of H2 nuclear magnetic resonance (NMR) methods, we study internal rotational dynamics of the perdeuterated protein C-phycocyanin (CPC) in dry and hydrated states over broad temperature and dynamic ranges with high angular resolution. Separating H2 NMR signals from methyl deuterons, we show that basically all backbone deuterons exhibit highly restricted motion occurring on time scales faster than microseconds. The amplitude of this motion increases when a hydration shell exists, while it decreases upon cooling and vanishes near 175 K. We conclude that the vanishing of the highly restricted motion marks a dynamical transition, which is independent of the time window and of a fundamental importance. This conclusion is supported by results from experimental and computational studies of the proteins myoglobin and elastin. In particular, we argue based on findings in molecular dynamics simulations that the behavior of the highly restricted motion of proteins at the dynamical transition resembles that of a characteristic secondary relaxation of liquids at the glass transition, namely the nearly constant loss. Furthermore, H2 NMR studies on perdeuterated CPC reveal that, in addition to highly restricted motion, small fractions of backbone segments exhibit weakly restricted dynamics when temperature and hydration are sufficiently high.

Adaptive accelerated ReaxFF reactive dynamics with validation from simulating hydrogen combustion.

PubMed

Cheng, Tao; Jaramillo-Botero, Andrés; Goddard, William A; Sun, Huai

2014-07-02

We develop here the methodology for dramatically accelerating the ReaxFF reactive force field based reactive molecular dynamics (RMD) simulations through use of the bond boost concept (BB), which we validate here for describing hydrogen combustion. The bond order, undercoordination, and overcoordination concepts of ReaxFF ensure that the BB correctly adapts to the instantaneous configurations in the reactive system to automatically identify the reactions appropriate to receive the bond boost. We refer to this as adaptive Accelerated ReaxFF Reactive Dynamics or aARRDyn. To validate the aARRDyn methodology, we determined the detailed sequence of reactions for hydrogen combustion with and without the BB. We validate that the kinetics and reaction mechanisms (that is the detailed sequences of reactive intermediates and their subsequent transformation to others) for H2 oxidation obtained from aARRDyn agrees well with the brute force reactive molecular dynamics (BF-RMD) at 2498 K. Using aARRDyn, we then extend our simulations to the whole range of combustion temperatures from ignition (798 K) to flame temperature (2998K), and demonstrate that, over this full temperature range, the reaction rates predicted by aARRDyn agree well with the BF-RMD values, extrapolated to lower temperatures. For the aARRDyn simulation at 798 K we find that the time period for half the H2 to form H2O product is ∼538 s, whereas the computational cost was just 1289 ps, a speed increase of ∼0.42 trillion (10(12)) over BF-RMD. In carrying out these RMD simulations we found that the ReaxFF-COH2008 version of the ReaxFF force field was not accurate for such intermediates as H3O. Consequently we reoptimized the fit to a quantum mechanics (QM) level, leading to the ReaxFF-OH2014 force field that was used in the simulations.

Climate warming is associated with smaller body size and shorter lifespans in moose near their southern range limit.

PubMed

Hoy, Sarah R; Peterson, Rolf O; Vucetich, John A

2018-06-01

Despite the importance of body size for individual fitness, population dynamics and community dynamics, the influence of climate change on growth and body size is inadequately understood, particularly for long-lived vertebrates. Although temporal trends in body size have been documented, it remains unclear whether these changes represent the adverse impact of climate change (environmental stress constraining phenotypes) or its mitigation (via phenotypic plasticity or evolution). Concerns have also been raised about whether climate change is indeed the causal agent of these phenotypic shifts, given the length of time-series analysed and that studies often do not evaluate - and thereby sufficiently rule out - other potential causes. Here, we evaluate evidence for climate-related changes in adult body size (indexed by skull size) over a 4-decade period for a population of moose (Alces alces) near the southern limit of their range whilst also considering changes in density, predation, and human activities. In particular, we document: (i) a trend of increasing winter temperatures and concurrent decline in skull size (decline of 19% for males and 13% for females) and (ii) evidence of a negative relationship between skull size and winter temperatures during the first year of life. These patterns could be plausibly interpreted as an adaptive phenotypic response to climate warming given that latitudinal/temperature clines are often accepted as evidence of adaptation to local climate. However, we also observed: (iii) that moose with smaller skulls had shorter lifespans, (iv) a reduction in lifespan over the 4-decade study period, and (v) a negative relationship between lifespan and winter temperatures during the first year of life. Those observations indicate that this phenotypic change is not an adaptive response to climate change. However, this decline in lifespan was not accompanied by an obvious change in population dynamics, suggesting that climate change may affect population dynamics and life-histories differently. © 2017 John Wiley & Sons Ltd.

Revealing spatially heterogeneous relaxation in a model nanocomposite.

PubMed

Cheng, Shiwang; Mirigian, Stephen; Carrillo, Jan-Michael Y; Bocharova, Vera; Sumpter, Bobby G; Schweizer, Kenneth S; Sokolov, Alexei P

2015-11-21

The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility gradient shows no "glassy" layer, but the α-relaxation time near the nanoparticle grows with cooling faster than the α-relaxation time in the bulk and is ∼20 times longer at low temperatures. The interfacial layer thickness increases from ∼1.8 nm at higher temperatures to ∼3.5 nm upon cooling to near bulk Tg. A real space microscopic description of the mobility gradient is constructed by synergistically combining high temperature atomistic simulation with theory. Our analysis suggests that the interfacial slowing down arises mainly due to an increase of the local cage scale barrier for activated hopping induced by enhanced packing and densification near the nanoparticle surface. The theory is employed to predict how local surface densification can be manipulated to control layer dynamics and shear rigidity over a wide temperature range.

Optical Diode Effect at Spin-Wave Excitations of the Room-Temperature Multiferroic BiFeO_{3}.

PubMed

Kézsmárki, I; Nagel, U; Bordács, S; Fishman, R S; Lee, J H; Yi, Hee Taek; Cheong, S-W; Rõõm, T

2015-09-18

Multiferroics permit the magnetic control of the electric polarization and the electric control of the magnetization. These static magnetoelectric (ME) effects are of enormous interest: The ability to read and write a magnetic state current-free by an electric voltage would provide a huge technological advantage. Dynamic or optical ME effects are equally interesting, because they give rise to unidirectional light propagation as recently observed in low-temperature multiferroics. This phenomenon, if realized at room temperature, would allow the development of optical diodes which transmit unpolarized light in one, but not in the opposite, direction. Here, we report strong unidirectional transmission in the room-temperature multiferroic BiFeO_{3} over the gigahertz-terahertz frequency range. The supporting theory attributes the observed unidirectional transmission to the spin-current-driven dynamic ME effect. These findings are an important step toward the realization of optical diodes, supplemented by the ability to switch the transmission direction with a magnetic or electric field.

Cooperativity in glassy dynamics investigated by higher-harmonic dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Bauer, Thomas; Lunkenheimer, Peter; Loidl, Alois; Experimental Physics V Team

2014-03-01

In recent years, due to experimental advances initiated by hole burning experiments, nonlinear dielectric spectroscopy has gained increasing interest in the field of glass-forming matter. For example, refining the technique of high-field permittivity measurements, we found a surprising lack of nonlinearity in the so-called excess wing region, that could not be accessed by this method before. In the present contribution, we report new, detailed measurements of the third-order nonlinear dielectric susceptibility χ3 of four glass-forming liquids for a broad temperature range. We find a significant hump in χ3(ν) , from which we deduce the number of correlated molecules Ncorr. We detect a continuous increase of Ncorr on approaching the glass-transition temperature. Comparing these results with the temperature-dependent apparent energy barriers in these systems, our experiments finally prove the old notion that intermolecular correlations of glassy systems are responsible for the non-canonical temperature development of glassy dynamics. This work was supported by the Deutsche Forschungsgemeinschaft via Research Unit FOR1394.

Revealing spatially heterogeneous relaxation in a model nanocomposite

DOE PAGES

Cheng, Shiwang; Mirigian, Stephen; Carrillo, Jan-Michael Y.; ...

2015-11-18

The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility gradient shows no glassy layer, but the -relaxation time near the nanoparticle grows with cooling faster than the -relaxation time in the bulk and is ~20 times longer at low temperatures. The interfacial layer thickness increases from ~1.8 nm at higher temperatures to ~3.5 nm upon cooling to near bulk T g. A real space microscopic description of the mobility gradient is constructed by synergistically combining high temperature atomistic simulation with theory.more » Our analysis suggests that the interfacial slowing down arises mainly due to an increase of the local cage scale barrier for activated hopping induced by enhanced packing and densification near the nanoparticle surface. As a result, the theory is employed to predict how local surface densification can be manipulated to control layer dynamics and shear rigidity over a wide temperature range.« less

Water Drop Evaporation on Mushroom-like Superhydrophobic Surfaces: Temperature Effects.

PubMed

do Nascimento, Rodney Marcelo; Cottin-Bizonne, Cécile; Pirat, Christophe; Ramos, Stella M M

2016-03-01

We report on experiments of drop evaporation on heated superhydrophobic surfaces decorated with micrometer-sized mushroom-like pillars. We analyze the influence of two parameters on the evaporation dynamics: the solid-liquid fraction and the substrate temperature, ranging between 30 and 80 °C. In the different configurations investigated, the drop evaporation appears to be controlled by the contact line dynamics (pinned or moving). The experimental results show that (i) in the pinned regime, the depinning angles increase with decreasing contact fraction and the substrate heating promotes the contact line depinning and (ii) in the moving regime, the droplet motion is described by periodic stick-slip events and contact-angle oscillations. These features are highly smoothed at the highest temperatures, with two possible mechanisms suggested to explain such a behavior, a reduction in the elasticity of the triple line and a decrease in the depinning energy barriers. For all surfaces, the observed remarkable stability of the "fakir" state to the temperature is attributed to the re-entrant micropillar curvature that prevents surface imbibition.

Effect of hot rolling on the structure and the mechanical properties of nitrogen-bearing austenitic-martensitic 14Kh15AN4M steel

NASA Astrophysics Data System (ADS)

Bannykh, O. A.; Betsofen, S. Ya.; Lukin, E. I.; Blinov, V. M.; Voznesenskaya, N. M.; Tonysheva, O. A.; Blinov, E. V.

2016-04-01

The effect of the rolling temperature and strain on the structure and the properties of corrosionresistant austenitic-martensitic 14Kh15AN4M steel is studied. The steel is shown to exhibit high ductility: upon rolling in the temperature range 700-1100°C at a reduction per pass up to 80%, wedge steel specimens are uniformly deformed along and across the rolling direction without cracking and other surface defects. Subsequent cold treatment and low-temperature tempering ensure a high hardness of the steel (50-56 HRC). Austenite mainly contributes to the hardening upon rolling in the temperature range 700-800°C at a reduction of 50-70%, and martensite makes the main contribution at higher temperatures and lower strains. Texture does not form under the chosen deformation conditions, which indicates dynamic recrystallization with the nucleation and growth of grains having no preferential orientation.

YBCO microbolometer operating below Tc - A modelization based on critical current-temperature dependence

NASA Astrophysics Data System (ADS)

Robbes, D.; Langlois, P.; Dolabdjian, C.; Bloyet, D.; Hamet, J. F.; Murray, H.

1993-03-01

Using careful measurements of the I-V curve of a YBCO thin-film microbridge under light irradiation at 780 nm and temperature close to 77 K, it is shown that the critical current versus temperature dependence is a good thermometer for estimating bolometric effects in the film. A novel dynamic voltage bias is introduced which directly gives the device current responsitivity and greatly reduces risks of thermal runaway. Detectivity is very low but it is predicted that a noise equivalent temperature of less than 10 exp -7 K/sq rt Hz would be achievable in a wide temperature range (10-80 K), which is an improvement over thermometry at the resistive transition.

Effect of pairwise additivity on finite-temperature behavior of classical ideal gas

NASA Astrophysics Data System (ADS)

Shekaari, Ashkan; Jafari, Mahmoud

2018-05-01

Finite-temperature molecular dynamics simulations have been applied to inquire into the effect of pairwise additivity on the behavior of classical ideal gas within the temperature range of T = 250-4000 K via applying a variety of pair potentials and then examining the temperature dependence of a number of thermodynamical properties. Examining the compressibility factor reveals the most deviation from ideal-gas behavior for the Lennard-Jones system mainly due to the presence of both the attractive and repulsive terms. The systems with either attractive or repulsive intermolecular potentials are found to present no resemblance to real gases, but the most similarity to the ideal one as temperature rises.

Universal Ferroelectric Switching Dynamics of Vinylidene Fluoride-trifluoroethylene Copolymer Films

PubMed Central

Hu, Wei Jin; Juo, Deng-Ming; You, Lu; Wang, Junling; Chen, Yi-Chun; Chu, Ying-Hao; Wu, Tom

2014-01-01

In this work, switching dynamics of poly(vinylidene fluoride-trifluoroethylene) [P(VDF-TrFE)] copolymer films are investigated over unprecedentedly wide ranges of temperature and electric field. Remarkably, domain switching of copolymer films obeys well the classical domain nucleation and growth model although the origin of ferroelectricity in organic ferroelectric materials inherently differs from the inorganic counterparts. A lower coercivity limit of 50 MV/m and 180° domain wall energy of 60 mJ/m2 are determined for P(VDF-TrFE) films. Furthermore, we discover in copolymer films an anomalous temperature-dependent crossover behavior between two power-law scaling regimes of frequency-dependent coercivity, which is attributed to the transition between flow and creep motions of domain walls. Our observations shed new light on the switching dynamics of semi-crystalline ferroelectric polymers, and such understandings are critical for realizing their reliable applications. PMID:24759786

Elasticity and magnetocaloric effect in MnFe 4Si 3

DOE PAGES

Herlitschke, Marcus; Klobes, B.; Sergueev, I.; ...

2016-03-16

The room temperature magnetocaloric material MnFe 4Si 3 was investigated with nuclear inelastic scattering (NIS) and resonant ultrasound spectroscopy (RUS) at different temperatures and applied magnetic fields in order to assess the infuence of the magnetic transition and the magnetocaloric effect on the lattice dynamics. The NIS data give access to phonons with energies above 3 meV, whereas RUS probes the elasticity of the material in the MHz frequency range and thus low energy, ~5 neV, phonon modes. A significant infuence of the magnetic transition on the lattice dynamics is observed only in the low energy region. Here, MnFe 4Simore » 3 and other compounds in the Mn 5-xFe xSi 3 series were also investigated with vibrating sample magnetometry, resistivity measurements and Moessbauer spectroscopy in order to study the magnetic transitions and to complement the obtained results on the lattice dynamics.« less

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

NASA Technical Reports Server (NTRS)

Bune, Adris; Kaukler, William; Rose, M. Franklin (Technical Monitor)

2001-01-01

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

Solution x-ray scattering and structure formation in protein dynamics

NASA Astrophysics Data System (ADS)

Nasedkin, Alexandr; Davidsson, Jan; Niemi, Antti J.; Peng, Xubiao

2017-12-01

We propose a computationally effective approach that builds on Landau mean-field theory in combination with modern nonequilibrium statistical mechanics to model and interpret protein dynamics and structure formation in small- to wide-angle x-ray scattering (S/WAXS) experiments. We develop the methodology by analyzing experimental data in the case of Engrailed homeodomain protein as an example. We demonstrate how to interpret S/WAXS data qualitatively with a good precision and over an extended temperature range. We explain experimental observations in terms of protein phase structure, and we make predictions for future experiments and for how to analyze data at different ambient temperature values. We conclude that the approach we propose has the potential to become a highly accurate, computationally effective, and predictive tool for analyzing S/WAXS data. For this, we compare our results with those obtained previously in an all-atom molecular dynamics simulation.

Many-body Tunneling and Nonequilibrium Dynamics of Doublons in Strongly Correlated Quantum Dots.

PubMed

Hou, WenJie; Wang, YuanDong; Wei, JianHua; Zhu, ZhenGang; Yan, YiJing

2017-05-30

Quantum tunneling dominates coherent transport at low temperatures in many systems of great interest. In this work we report a many-body tunneling (MBT), by nonperturbatively solving the Anderson multi-impurity model, and identify it a fundamental tunneling process on top of the well-acknowledged sequential tunneling and cotunneling. We show that the MBT involves the dynamics of doublons in strongly correlated systems. Proportional to the numbers of dynamical doublons, the MBT can dominate the off-resonant transport in the strongly correlated regime. A T 3/2 -dependence of the MBT current on temperature is uncovered and can be identified as a fingerprint of the MBT in experiments. We also prove that the MBT can support the coherent long-range tunneling of doublons, which is well consistent with recent experiments on ultracold atoms. As a fundamental physical process, the MBT is expected to play important roles in general quantum systems.

Communication: Influence of nanophase segregation on ion transport in room temperature ionic liquids

DOE PAGES

Griffin, Philip J.; Wang, Yangyang; Holt, Adam P.; ...

2016-04-21

In this paper, we report measurements of the ionic conductivity, shear viscosity, and structural dynamics in a homologous series of quaternary ammonium ionic liquids (ILs) and a prototypical imidazolium-based IL over a wide range of temperatures down to the glass transition. We find that the ionic conductivity of these materials generally decreases, while the shear viscosity correspondingly increases, with increasing volume fraction of aliphatic side groups. Upon crossing an aliphatic volume fraction of ~0.40, we observe a sharp, order-of-magnitude decrease in ionic conductivity and enhancement of viscosity, which coincides with the presence of long-lived, nanometer-sized alkyl aggregates. These strong changesmore » in dynamics are not mirrored in the ionicity of these ILs, which decreases nearly linearly with aliphatic volume fraction. Finally, our results demonstrate that nanophase segregation in neat ILs strongly reduces ionic conductivity primarily due to an aggregation-induced suppression of dynamics.« less

Zero-Field Ambient-Pressure Quantum Criticality in the Stoichiometric Non-Fermi Liquid System CeRhBi

NASA Astrophysics Data System (ADS)

Anand, Vivek K.; Adroja, Devashibhai T.; Hillier, Adrian D.; Shigetoh, Keisuke; Takabatake, Toshiro; Park, Je-Geun; McEwen, Keith A.; Pixley, Jedediah H.; Si, Qimiao

2018-06-01

We present the spin dynamics study of a stoichiometric non-Fermi liquid (NFL) system CeRhBi, using low-energy inelastic neutron scattering (INS) and muon spin relaxation (μSR) measurements. It shows evidence for an energy-temperature (E/T) scaling in the INS dynamic response and a time-field (t/Hη) scaling of the μSR asymmetry function indicating a quantum critical behavior in this compound. The E/T scaling reveals a local character of quantum criticality consistent with the power-law divergence of the magnetic susceptibility, logarithmic divergence of the magnetic heat capacity and T-linear resistivity at low temperature. The occurrence of NFL behavior and local criticality over a very wide dynamical range at zero field and ambient pressure without any tuning in this stoichiometric heavy fermion compound is striking, making CeRhBi a model system amenable to in-depth studies for quantum criticality.

Investigation of Dynamics in BMIM TFSA Ionic Liquid through Variable Temperature and Pressure NMR Relaxometry and Diffusometry

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

Pilar, Kartik; Rua, Armando; Suarez, Sophia N.

A comprehensive variable temperature, pressure and frequency multinuclear ( 1H, 2H, and 19F) magnetic resonance study was undertaken on selectively deuterated 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (BMIM TFSA) ionic liquid isotopologues. This study builds on our earlier investigation of the effects of increasing alkyl chain length on diffusion and dynamics in imidazolium-based TFSA ionic liquids. Fast field cycling 1H T 1 data revealed multiple modes of motion. Through calculation of diffusion coefficient (D) values and activation energies, the low- and high-field regimes were assigned to the translational and reorientation dynamics respectively. Variable-pressure 2H T 1 measurements reveal site-dependent interactions in the cation withmore » strengths in the order MD 3 > CD 3 > CD 2, indicating dissimilarities in the electric field gradients along the alkyl chain, with the CD 2 sites having the largest gradient. Additionally, the α saturation effect in T 1 vs. P was observed for all three sites, suggesting significant reduction of the short-range rapid reorientational dynamics. This reduction was also deduced from the variable pressure 1H T 1 data, which showed an approach to saturation for both the methyl and butyl group terminal methyl sites. Pressure-dependent D measurements show independent motions for both cations and anions, with the cations having greater D values over the entire pressure range.« less

Unusual terahertz spectral weight and conductivity dynamics of the insulator-metal transition in Pr0.5Nd0.5NiO3 thin films

NASA Astrophysics Data System (ADS)

Santhosh Kumar, K.; Das, Sarmistha; Eswara Phanindra, V.; Rana, D. S.

2017-12-01

The metal-insulator transition (MIT) in correlated systems is a central phenomenon that possesses potential for several emerging technologies. We investigate the kinetics of such MIT in perovskite nickelates by studying the terahertz (THz) low-energy charge dynamics in orthorhombic and tetragonal symmetries of Pr0.5Nd0.5NiO3 thin films. The THz conductivity of the orthorhombic thin film is dominated by Drude behavior in the entire temperature range, albeit a dominant anomaly at and around the MIT region. The tetragonal thin film exhibits different overall THz conductivity dynamics though, i.e. of a Drude-Smith (DS) type in the entire temperature range, the DS coefficient signifying dominant backscattering peaks in the MIT region. While the overall THz dynamics profile is different for the two films, a unique yet similar sensitivity of the I-M transition regions of both films to THz frequencies underlines the fundamental origin of the bi-critical phase around MIT of the nickelates. The peculiar behavior around the I-M transition, as evaluated in the framework of a percolative path approximation based Dyre expression, emphasizes the importance of critical metallic volume fraction (f c) for the percolation conduction, as an f c of ~0.645 obtained for the present case, along with evidence for the absence of super-heating.

Expression, crosslinking, and developing modulus master curves of recombinant resilin.

PubMed

Khandaker, Md Shahriar K; Dudek, Daniel M; Beers, Eric P; Dillard, David A

2017-05-01

Resilin is a disordered elastomeric protein found in specialized regions of insect cuticles, where low stiffness and high resilience are required. Having a wide range of functions that vary among insect species, resilin operates across a wide frequency range, from 5Hz for locomotion to 13kHz for sound production. We synthesize and crosslink a recombinant resilin from clone-1 (exon-1+exon-2) of the gene, and determine the water content (approximately 80wt%) and dynamic mechanical properties, along with estimating surface energies relevant for adhesion. Dynamic moduli master curves have been developed, by applying the time-temperature superposition principle (TTSP) and time-temperature concentration superposition principle (TTCSP), and compared with reported master curves for natural resilin from locusts, dragonflies, and cockroaches. To our knowledge, this is the first time dynamic moduli master curves have been developed to explore the dynamic mechanical properties of recombinant resilin and compare with resilin behavior. The resulting master curves show that the synthetic resilin undergoes a pronounced transition with increasing ethanol concentrations, with the storage modulus increasing by approximately three orders of magnitude. Although possibly a glass transition, alternate explanations include the formation of intramolecular hydrogen bonds or that the chitin binding domain (ChBD) in exon-2 might change the secondary structure of the normally disordered exon-1 into more ordered conformations that limit deformation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Investigation of Dynamics in BMIM TFSA Ionic Liquid through Variable Temperature and Pressure NMR Relaxometry and Diffusometry

DOE PAGES

Pilar, Kartik; Rua, Armando; Suarez, Sophia N.; ...

2017-05-11

A comprehensive variable temperature, pressure and frequency multinuclear ( 1H, 2H, and 19F) magnetic resonance study was undertaken on selectively deuterated 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (BMIM TFSA) ionic liquid isotopologues. This study builds on our earlier investigation of the effects of increasing alkyl chain length on diffusion and dynamics in imidazolium-based TFSA ionic liquids. Fast field cycling 1H T 1 data revealed multiple modes of motion. Through calculation of diffusion coefficient (D) values and activation energies, the low- and high-field regimes were assigned to the translational and reorientation dynamics respectively. Variable-pressure 2H T 1 measurements reveal site-dependent interactions in the cation withmore » strengths in the order MD 3 > CD 3 > CD 2, indicating dissimilarities in the electric field gradients along the alkyl chain, with the CD 2 sites having the largest gradient. Additionally, the α saturation effect in T 1 vs. P was observed for all three sites, suggesting significant reduction of the short-range rapid reorientational dynamics. This reduction was also deduced from the variable pressure 1H T 1 data, which showed an approach to saturation for both the methyl and butyl group terminal methyl sites. Pressure-dependent D measurements show independent motions for both cations and anions, with the cations having greater D values over the entire pressure range.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

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

Wallace, J. B.; Myers, M. T.; Charnvanichborikarn, S.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length is revealed by the dependencemore » of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ∼4–13 ms and a diffusion length of ∼15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

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

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Radiation defect dynamics in Si at room temperature studied by pulsed ion beams

DOE PAGES

Wallace, J. B.; Charnvanichborikarn, S.; Bayu Aji, L. B.; ...

2015-10-06

The evolution of radiation defects after the thermalization of collision cascades often plays the dominant role in the formation of stable radiation disorder in crystalline solids of interest to electronics and nuclear materials applications. Here in this paper, we explore a pulsed-ion-beam method to study defect interaction dynamics in Si crystals bombarded at room temperature with 500 keV Ne, Ar, Kr, and Xe ions. The effective time constant of defect interaction is measured directly by studying the dependence of lattice disorder, monitored by ion channeling, on the passive part of the beam duty cycle. The effective defect diffusion length ismore » revealed by the dependence of damage on the active part of the beam duty cycle. Results show that the defect relaxation behavior obeys a second order kinetic process for all the cases studied, with a time constant in the range of ~4–13 ms and a diffusion length of ~15–50 nm. Both radiation dynamics parameters (the time constant and diffusion length) are essentially independent of the maximum instantaneous dose rate, total ion dose, and dopant concentration within the ranges studied. However, both the time constant and diffusion length increase with increasing ion mass. This demonstrates that the density of collision cascades influences not only defect production and annealing efficiencies but also the defect interaction dynamics.« less

Effects of whole body heating on dynamic baroreflex regulation of heart rate in humans

NASA Technical Reports Server (NTRS)

Crandall, C. G.; Zhang, R.; Levine, B. D.

2000-01-01

The purpose of this project was to identify whether dynamic baroreflex regulation of heart rate (HR) is altered during whole body heating. In 14 subjects, dynamic baroreflex regulation of HR was assessed using transfer function analysis. In normothermic and heat-stressed conditions, each subject breathed at a fixed rate (0. 25 Hz) while beat-by-beat HR and systolic blood pressure (SBP) were obtained. Whole body heating significantly increased sublingual temperature, HR, and forearm skin blood flow. Spectral analysis of HR and SBP revealed that the heat stress significantly reduced HR and SBP variability within the high-frequency range (0.2-0.3 Hz), reduced SBP variability within the low-frequency range (0.03-0.15 Hz), and increased the ratio of low- to high-frequency HR variability (all P < 0.01). Transfer function gain analysis showed that the heat stress reduced dynamic baroreflex regulation of HR within the high-frequency range (from 1.04 +/- 0.06 to 0.54 +/- 0.6 beats. min(-1). mmHg(-1); P < 0.001) without significantly affecting the gain in the low-frequency range (P = 0.63). These data suggest that whole body heating reduced high-frequency dynamic baroreflex regulation of HR associated with spontaneous changes in blood pressure. Reduced vagal baroreflex regulation of HR may contribute to reduced orthostatic tolerance known to occur in humans during heat stress.

Coarse-Graining of Polymer Dynamics via Energy Renormalization

NASA Astrophysics Data System (ADS)

Xia, Wenjie; Song, Jake; Phelan, Frederick; Douglas, Jack; Keten, Sinan

The computational prediction of the properties of polymeric materials to serve the needs of materials design and prediction of their performance is a grand challenge due to the prohibitive computational times of all-atomistic (AA) simulations. Coarse-grained (CG) modeling is an essential strategy for making progress on this problem. While there has been intense activity in this area, effective methods of coarse-graining have been slow to develop. Our approach to this fundamental problem starts from the observation that integrating out degrees of freedom of the AA model leads to a strong modification of the configurational entropy and cohesive interaction. Based on this observation, we propose a temperature-dependent systematic renormalization of the cohesive interaction in the CG modeling to recover the thermodynamic modifications in the system and the dynamics of the AA model. Here, we show that this energy renormalization approach to CG can faithfully estimate the diffusive, segmental and glassy dynamics of the AA model over a large temperature range spanning from the Arrhenius melt to the non-equilibrium glassy states. Our proposed CG strategy offers a promising strategy for developing thermodynamically consistent CG models with temperature transferability.

Phase diagram of the ultrafast photoinduced insulator-metal transition in vanadium dioxide

NASA Astrophysics Data System (ADS)

Cocker, T. L.; Titova, L. V.; Fourmaux, S.; Holloway, G.; Bandulet, H.-C.; Brassard, D.; Kieffer, J.-C.; El Khakani, M. A.; Hegmann, F. A.

2012-04-01

We use time-resolved terahertz spectroscopy to probe the ultrafast dynamics of the insulator-metal phase transition induced by femtosecond laser pulses in a nanogranular vanadium dioxide (VO2) film. Based on the observed thresholds for characteristic transient terahertz dynamics, a phase diagram of critical pump fluence versus temperature for the insulator-metal phase transition in VO2 is established for the first time over a broad range of temperatures down to 17 K. We find that both Mott and Peierls mechanisms are present in the insulating state and that the photoinduced transition is nonthermal. We propose a critical-threshold model for the ultrafast photoinduced transition based on a critical density of electrons and a critical density of coherently excited phonons necessary for the structural transition to the metallic state. As a result, evidence is found at low temperatures for an intermediate metallic state wherein the Mott state is melted but the Peierls distortion remains intact, consistent with recent theoretical predictions. Finally, the observed terahertz conductivity dynamics above the photoinduced transition threshold reveal nucleation and growth of metallic nanodomains over picosecond time scales.

Experimental evidence of a liquid-liquid transition in interfacial water

NASA Astrophysics Data System (ADS)

Zanotti, J.-M.; Bellissent-Funel, M.-C.; Chen, S.-H.

2005-07-01

At ambient pressure, bulk liquid water shows an anomalous increase of thermodynamic quantities and apparent divergences of dynamic properties on approaching a temperature Ts of 228 K. At normal pressure, supercooled water spontaneously freezes below the homogeneous nucleation temperature, TH = 235 K. Upon heating, the two forms of Amorphous Solid Water (ASW), LDA (Low Density Amorphous Ice) and HDA (High Density Amorphous Ice), crystallise above TX = 150 K. As a consequence, up to now no experiment has been able to explore the properties of liquid water in this very interesting temperature range between 150 and 235 K. We present nanosecond-time-scale measurements of local rotational and translational dynamics of interfacial, non-crystalline, water from 77 to 280 K. These experimental dynamic results are combined with calorimetric and diffraction data to show that after exhibiting a glass transition at 165 K, interfacial water experiences a first-order liquid-liquid transition at 240 K from a low-density to a high-density liquid. This is the first direct evidence of the existence of a liquid-liquid transition involving water.

Prototype fiber Bragg Grattings (FBG) sensor based on intensity modulation of the laser diode low frequency vibrations measurement

NASA Astrophysics Data System (ADS)

Setiono, Andi; Ula, Rini Khamimatul; Hanto, Dwi; Widiyatmoko, Bambang; Purnamaningsih, Retno Wigajatri

2016-02-01

In general, Fiber Bragg Grating (FBG) sensor works based on observation of spectral response characteristic to detect the desired parameter. In this research, we studied intensity response characteristic of FBG to detect the dynamic strain. Experiment result show that the reflected intensity had linier relationships with dynamic strain. Based on these characteristics, we developed the FBG sensor to detect low frequency vibration. This sensor is designed by attaching the FBG on the bronze cantilever with dimensions of 85×3×0.5 mm. Measurement results showed that the sensor was able to detect vibrations in the frequency range of 7-10 Hz at temperature range of 25-45 ˚C. The measured frequency range is still within the frequency range of digging activity, therefore this vibration sensor can be applied for oil pipelines vandalisation detection system.

Thermostatic Valves Containing Silicone-Oil Actuators

NASA Technical Reports Server (NTRS)

Bhandari, Pradeep; Birur, Gajanana C.; Bame, David P.; Karlmann, Paul B.; Prina, Mauro; Young, William; Fisher, Richard

2009-01-01

Flow-splitting and flow-mixing thermally actuated spool valves have been developed for controlling flows of a heat-transfer fluid in a temperature-regulation system aboard the Mars Science Laboratory (MSL) rover. Valves like these could also be useful in terrestrial temperature-regulation systems, including automobile air-conditioning systems and general refrigeration systems. These valves are required to provide smoother actuation over a wider temperature range than the flow-splitting, thermally actuated spool valves used in the Mars Explorer Rover (MER). Also, whereas the MER valves are unstable (tending to oscillate) in certain transition temperature ranges, these valves are required not to oscillate. The MER valves are actuated by thermal expansion of a wax against spring-loaded piston rods (as in common automotive thermostats). The MSL valves contain similar actuators that utilize thermal expansion of a silicone oil, because silicone-oil actuators were found to afford greater and more nearly linear displacements, needed for smoother actuation, over the required wider temperature range. The MSL valves also feature improved spool designs that reflect greater understanding of fluid dynamics, consideration of pressure drops in valves, and a requirement for balancing of pressures in different flow branches.

Effects of Roughing on Finish Rolling Simulations in Microalloyed Strip Steels

NASA Astrophysics Data System (ADS)

Chalimba, S. A. J.; Mostert, R. J.; Stumpf, W. E.; Siyasiya, C. W.; Banks, K. M.

2017-11-01

The effects of a roughing pass in hot rolling simulations were assessed in VN and Nb-Ti steels. Continuous cooling phase transformation temperatures, flow curves, softening mechanisms (dynamic transformation DT and dynamic recrystallization DRX), and deformed microstructure morphologies were analyzed. The application of one or more roughing passes eliminates the effects of prior microstructural history and ensures that all stock material experiences equivalent hot working conditions and state of the microalloying elements. It has been shown that roughing in hot simulation has the following positive influences: (1) provide more reliable flow stress data; (2) give greater consistencies and accuracy in analysis of softening mechanisms giving three distinct regimes (DT regime at temperatures below 800 °C, DT/DRX inter-mode regime between 800 and 950 °C and DRX regime for temperatures above 950 °C for VN steel); (3) promotion of softening mechanisms as evidence by low critical strains (ɛ_{{{c} {DT}}} was within the range 0.08-0.12, while for finishing-only pass, the ɛ_{{{c} {DT}}} was in the range of 0.11-0.14 at \\dot{ɛ } = 0.1 s-1); (4) for roughing and finishing schedules, DT was verified to occur at temperatures 117 and 133 °C above Ae3 for VN steel and Nb-Ti steel, respectively, compared to the F-only schedules which showed that DT can only occur at temperatures below the Ae3; (5) RF schedules promoted uniform microstructural morphologies compared to inhomogeneous microstructures realized in F-only schedules.

Dynamic modeling of photothermal interactions for laser-induced interstitial thermotherapy: parameter sensitivity analysis.

PubMed

Jiang, S C; Zhang, X X

2005-12-01

A two-dimensional model was developed to model the effects of dynamic changes in the physical properties on tissue temperature and damage to simulate laser-induced interstitial thermotherapy (LITT) treatment procedures with temperature monitoring. A modified Monte Carlo method was used to simulate photon transport in the tissue in the non-uniform optical property field with the finite volume method used to solve the Pennes bioheat equation to calculate the temperature distribution and the Arrhenius equation used to predict the thermal damage extent. The laser light transport and the heat transfer as well as the damage accumulation were calculated iteratively at each time step. The influences of different laser sources, different applicator sizes, and different irradiation modes on the final damage volume were analyzed to optimize the LITT treatment. The numerical results showed that damage volume was the smallest for the 1,064-nm laser, with much larger, similar damage volumes for the 980- and 850-nm lasers at normal blood perfusion rates. The damage volume was the largest for the 1,064-nm laser with significantly smaller, similar damage volumes for the 980- and 850-nm lasers with temporally interrupted blood perfusion. The numerical results also showed that the variations in applicator sizes, laser powers, heating durations and temperature monitoring ranges significantly affected the shapes and sizes of the thermal damage zones. The shapes and sizes of the thermal damage zones can be optimized by selecting different applicator sizes, laser powers, heating duration times, temperature monitoring ranges, etc.

Calculation of Distribution Dynamics of Inhomogeneous Temperature Field in Range of Fuel Elements by Using FreeFem++

NASA Astrophysics Data System (ADS)

Amosova, E. V.; Shishkin, A. V.

2017-11-01

This article introduces the result of studying the heat exchange in the fuel element of the nuclear reactor fuel magazine. Fuel assemblies are completed as a bundle of cylindrical fuel elements located at the tops of a regular triangle. Uneven distribution of fuel rods in a nuclear reactor’s core forms the inhomogeneity of temperature fields. This article describes the developed method for heat exchange calculation with the account for impact of an inhomogeneous temperature field on the thermal-physical properties of materials and unsteady effects. The acquired calculation results are used for evaluating the tolerable temperature levels in protective case materials.

Combination of synoptical-analogous and dynamical methods to increase skill score of monthly air temperature forecasts over Northern Eurasia

NASA Astrophysics Data System (ADS)

Khan, Valentina; Tscepelev, Valery; Vilfand, Roman; Kulikova, Irina; Kruglova, Ekaterina; Tischenko, Vladimir

2016-04-01

Long-range forecasts at monthly-seasonal time scale are in great demand of socio-economic sectors for exploiting climate-related risks and opportunities. At the same time, the quality of long-range forecasts is not fully responding to user application necessities. Different approaches, including combination of different prognostic models, are used in forecast centers to increase the prediction skill for specific regions and globally. In the present study, two forecasting methods are considered which are exploited in operational practice of Hydrometeorological Center of Russia. One of them is synoptical-analogous method of forecasting of surface air temperature at monthly scale. Another one is dynamical system based on the global semi-Lagrangian model SL-AV, developed in collaboration of Institute of Numerical Mathematics and Hydrometeorological Centre of Russia. The seasonal version of this model has been used to issue global and regional forecasts at monthly-seasonal time scales. This study presents results of the evaluation of surface air temperature forecasts generated with using above mentioned synoptical-statistical and dynamical models, and their combination to potentially increase skill score over Northern Eurasia. The test sample of operational forecasts is encompassing period from 2010 through 2015. The seasonal and interannual variability of skill scores of these methods has been discussed. It was noticed that the quality of all forecasts is highly dependent on the inertia of macro-circulation processes. The skill scores of forecasts are decreasing during significant alterations of synoptical fields for both dynamical and empirical schemes. Procedure of combination of forecasts from different methods, in some cases, has demonstrated its effectiveness. For this study the support has been provided by Grant of Russian Science Foundation (№14-37-00053).

Effect of Solar Radiation on Viscoelastic Properties of Bovine Leather: Temperature and Frequency Scans

NASA Astrophysics Data System (ADS)

Nalyanya, Kallen Mulilo; Rop, Ronald K.; Onyuka, Arthur S.

2017-04-01

This work presents both analytical and experimental results of the effect of unfiltered natural solar radiation on the thermal and dynamic mechanical properties of Boran bovine leather at both pickling and tanning stages of preparation. Samples cut from both pickled and tanned pieces of leather of appropriate dimensions were exposed to unfiltered natural solar radiation for time intervals ranging from 0 h (non-irradiated) to 24 h. The temperature of the dynamic mechanical analyzer was equilibrated at 30°C and increased to 240°C at a heating rate of 5°C \\cdot Min^{-1}, while its oscillation frequency varied from 0.1 Hz to 100 Hz. With the help of thermal analysis (TA) control software which analyzes and generates parameter means/averages at temperature/frequency range, the graphs were created by Microsoft Excel 2013 from the means. The viscoelastic properties showed linear frequency dependence within 0.1 Hz to 30 Hz followed by negligible frequency dependence above 30 Hz. Storage modulus (E') and shear stress (σ ) increased with frequency, while loss modulus (E''), complex viscosity (η ^{*}) and dynamic shear viscosity (η) decreased linearly with frequency. The effect of solar radiation was evident as the properties increased initially from 0 h to 6 h of irradiation followed by a steady decline to a minimum at 18 h before a drastic increase to a maximum at 24 h. Hence, tanning industry can consider the time duration of 24 h for sun-drying of leather to enhance the mechanical properties and hence the quality of the leather. At frequencies higher than 30 Hz, the dynamic mechanical properties are independent of the frequency. The frequency of 30 Hz was observed to be a critical value in the behavior in the mechanical properties of bovine hide.

First-principles investigations on ionization and thermal conductivity of polystyrene for inertial confinement fusion applications

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

Hu, S. X., E-mail: shu@lle.rochester.edu; Goncharov, V. N.; McCrory, R. L.

2016-04-15

Using quantum molecular-dynamics (QMD) methods based on the density functional theory, we have performed first-principles investigations of the ionization and thermal conductivity of polystyrene (CH) over a wide range of plasma conditions (ρ = 0.5 to 100 g/cm{sup 3} and T = 15 625 to 500 000 K). The ionization data from orbital-free molecular-dynamics calculations have been fitted with a “Saha-type” model as a function of the CH plasma density and temperature, which gives an increasing ionization as the CH density increases even at low temperatures (T < 50 eV). The orbital-free molecular dynamics method is only used to gauge the average ionization behavior of CH under the average-atommore » model in conjunction with the pressure-matching mixing rule. The thermal conductivities (κ{sub QMD}) of CH, derived directly from the Kohn–Sham molecular-dynamics calculations, are then analytically fitted with a generalized Coulomb logarithm [(lnΛ){sub QMD}] over a wide range of plasma conditions. When compared with the traditional ionization and thermal conductivity models used in radiation–hydrodynamics codes for inertial confinement fusion simulations, the QMD results show a large difference in the low-temperature regime in which strong coupling and electron degeneracy play an essential role in determining plasma properties. Hydrodynamic simulations of cryogenic deuterium–tritium targets with CH ablators on OMEGA and the National Ignition Facility using the QMD-derived ionization and thermal conductivity of CH have predicted ∼20% variation in target performance in terms of hot-spot pressure and neutron yield (gain) with respect to traditional model simulations.« less

Lanthanide paramagnetic probes for NMR spectroscopic studies of fast molecular conformational dynamics and temperature control. Effective six-site proton exchange in 18-crown-6 by exchange spectroscopy.

PubMed

Babailov, Sergey P

2012-02-06

(1)H and (13)C NMR measurements are reported for the CDCl(3) and CD(2)Cl(2) solutions of [La(18-crown-6)(NO(3))(3)] (I), [Pr(18-crown-6) (NO(3))(3)] (II), [Ce(18-crown-6)(NO(3))(3)] (III), and [Nd(18-crown-6)(NO(3))(3)] (IV) complexes. Temperature dependencies of the (1)H NMR spectra of paramagnetic II-IV have been analyzed using the dynamic NMR (DNMR) methods for six-site exchange. Two types of conformational dynamic processes were identified (the first one is conditioned by interconversion of complex enantiomeric forms and pseudorotation of a macrocycle molecule upon the C(2) symmetry axis; the second one is conditioned by macrocycle molecule inversion). Application of exchange spectroscopy (2D-EXSY) of DNMR for investigation of this dynamic system (II-IV) simplifies the assignment of the NMR signals and represents the first experimental study of multisite exchange. In the present work, the methodology of paramagnetic 4f (Ce, Pr, and Nd) probe applications for the study of free-energy, enthalpy, and entropy changes in chemical exchange processes, as well as the advantages of this method in a comparison with DNMR studies of diamagnetic substances, is discussed. In particular, as a result of paramagnetic chemical shifts in 4f complexes, the range of measurable rate constants expands considerably compared to the analogous range in diamagnetic compounds. Coordination compounds investigated in the paper represent new types of thermometric NMR sensors and lanthanide paramagnetic probes for in situ temperature control in solution.

Refinement of Ferrite Grain Size near the Ultrafine Range by Multipass, Thermomechanical Compression

NASA Astrophysics Data System (ADS)

Patra, S.; Neogy, S.; Kumar, Vinod; Chakrabarti, D.; Haldar, A.

2012-11-01

Plane-strain compression testing was carried out on a Nb-Ti-V microalloyed steel, in a GLEEBLE3500 simulator using a different amount of roughing, intermediate, and finishing deformation over the temperature range of 1373 K to 1073 K (1100 °C to 800 °C). A decrease in soaking temperature from 1473 K to 1273 K (1200 °C to 1000 °C) offered marginal refinement in the ferrite ( α) grain size from 7.8 to 6.6 μm. Heavy deformation using multiple passes between A e3 and A r3 with true strain of 0.8 to 1.2 effectively refined the α grain size (4.1 to 3.2 μm) close to the ultrafine size by dynamic-strain-induced austenite ( γ) → ferrite ( α) transformation (DSIT). The intensities of microstructural banding, pearlite fraction in the microstructure (13 pct), and fraction of the harmful "cube" texture component (5 pct) were reduced with the increase in finishing deformation. Simultaneously, the fractions of high-angle (>15 deg misorientation) boundaries (75 to 80 pct), beneficial gamma-fiber (ND//<111>) texture components, along with {332}<133> and {554}<225> components were increased. Grain refinement and the formation of small Fe3C particles (50- to 600-nm size) increased the hardness of the deformed samples (184 to 192 HV). For the same deformation temperature [1103 K (830 °C)], the difference in α-grain sizes obtained after single-pass (2.7 μm) and multipass compression (3.2 μm) can be explained in view of the static- and dynamic-strain-induced γ → α transformation, strain partitioning between γ and α, dynamic recovery and dynamic recrystallization of the deformed α, and α-grain growth during interpass intervals.

Mismatch in cation size causes rapid anion dynamics in solid electrolytes: the role of the Arrhenius pre-factor.

PubMed

Breuer, Stefan; Wilkening, Martin

2018-03-28

Crystalline ion conductors exhibiting fast ion dynamics are of utmost importance for the development of, e.g., sensors or rechargeable batteries. In some layer-structured or nanostructured compounds fluorine ions participate in remarkably fast self-diffusion processes. As has been shown earlier, F ion dynamics in nanocrystalline, defect-rich BaF 2 is much higher than that in the coarse-grained counterpart BaF 2 . The thermally metastable fluoride (Ba,Ca)F 2 , which can be prepared by joint high-energy ball milling of the binary fluorides, exhibits even better ion transport properties. While long-range ion dynamics has been studied recently, less information is known about local ion hopping processes to which 19 F nuclear magnetic resonance (NMR) spin-lattice relaxation is sensitive. The present paper aims at understanding ion dynamics in metastable, nanocrystalline (Ba,Ca)F 2 by correlating short-range ion hopping with long-range transport properties. Variable-temperature NMR line shapes clearly indicate fast and slow F spin reservoirs. Surprisingly, from an atomic-scale point of view increased ion dynamics at intermediate values of composition is reflected by increased absolute spin-lattice relaxation rates rather than by a distinct minimum in activation energy. Hence, the pre-factor of the underlying Arrhenius relation, which is determined by the number of mobile spins, the attempt frequency and entropy effects, is identified as the parameter that directly enhances short-range ion dynamics in metastable (Ba,Ca)F 2 . Concerted ion migration could also play an important role to explain the anomalies seen in NMR spin-lattice relaxation.

Far-IR transparency and dynamic infrared signature control with novel conducting polymer systems

NASA Astrophysics Data System (ADS)

Chandrasekhar, Prasanna; Dooley, T. J.

1995-09-01

Materials which possess transparency, coupled with active controllability of this transparency in the infrared (IR), are today an increasingly important requirement, for varied applications. These applications include windows for IR sensors, IR-region flat panel displays used in camouflage as well as in communication and sight through night-vision goggles, coatings with dynamically controllable IR-emissivity, and thermal conservation coatings. Among stringent requirements for these applications are large dynamic ranges (color contrast), 'multi-color' or broad-band characteristics, extended cyclability, long memory retention, matrix addressability, small area fabricability, low power consumption, and environmental stability. Among materials possessing the requirements for variation of IR signature, conducting polymers (CPs) appear to be the only materials with dynamic, actively controllable signature and acceptable dynamic range. Conventional CPs such as poly(alkyl thiophene), poly(pyrrole) or poly(aniline) show very limited dynamic range, especially in the far-IR, while also showing poor transparency. We have developed a number of novel CP systems ('system' implying the CP, the selected dopant, the synthesis method, and the electrolyte) with very wide dynamic range (up to 90% in both important IR regions, 3 - 5 (mu) and 8 - 12 (mu) ), high cyclability (to 105 cycles with less than 10% optical degradation), nearly indefinite optical memory retention, matrix addressability of multi-pixel displays, very wide operating temperature and excellent environmental stability, low charge capacity, and processability into areas from less than 1 mm2 to more than 100 cm2. The criteria used to design and arrive at these CP systems, together with representative IR signature data, are presented in this paper.

Semiclassical theory for liquidlike behavior of the frustrated magnet Ca10Cr7O28

NASA Astrophysics Data System (ADS)

Biswas, Sounak; Damle, Kedar

2018-03-01

We identify the low energy effective Hamiltonian that is expected to describe the low temperature properties of the frustrated magnet Ca10Cr7O28 . Motivated by the fact that this effective Hamiltonian has S =3 /2 effective moments as its degrees of freedom, we use semiclassical spin-wave theory to study the T =0 physics of this effective model and argue that singular spin-wave fluctuations destabilize the spiral order favored by the exchange couplings of this effective Hamiltonian. We also use a combination of classical Monte-Carlo simulations and molecular dynamics, as well as analytical approximations, to study the physics at low, nonzero temperatures. The results of these nonzero temperature calculations capture the liquidlike structure factors observed in the temperature range accessed by recent experiments. Additionally, at still lower temperatures, they predict that a transition to nematic order in the bond energies reflects itself in the spin channel in the form of a crossover to a regime with large but finite correlation length for spiral spin correlations and a corresponding slowing down of spin dynamics.

Ultrafast terahertz spectroscopy study of a Kondo insulating thin-film Sm B6 : Evidence for an emergent surface state

NASA Astrophysics Data System (ADS)

Zhang, Jingdi; Yong, Jie; Takeuchi, Ichiro; Greene, Richard L.; Averitt, Richard D.

2018-04-01

We utilize terahertz time domain spectroscopy to investigate thin films of the heavy fermion compound Sm B6 , a prototype Kondo insulator. Temperature-dependent terahertz (THz) conductivity measurements reveal a rapid decrease in the Drude weight and carrier scattering rate at ˜T*=20 K , well below the hybridization gap onset temperature (100 K). Moreover, a low-temperature conductivity plateau (below 20 K) suggests the emergence of a surface state with an effective electron mass of 0.1 me . The conductivity dynamics following optical excitation is also measured and interpreted using Rothwarf-Taylor (R-T) phenomenology, yielding a hybridization gap energy of 17 meV. However, R-T modeling of the conductivity dynamics reveals a deviation from the expected thermally excited quasiparticle density at temperatures below 20 K, indicative of another channel opening up in the low-energy electrodynamics. Taken together, these results are consistent with the onset of a surface state well below the crossover temperature (100 K) after long-range coherence of the f -electron Kondo lattice is established.

Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode.

PubMed

Li, Song; Feng, Guang; Fulvio, Pasquale F; Hillesheim, Patrick C; Liao, Chen; Dai, Sheng; Cummings, Peter T

2012-09-06

An equimolar mixture of 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([C3mpy][Tf2N]), 1-methyl-1-butylpiperidinium bis(trifluoromethylsulfonyl)imide ([C4mpip][Tf2N]) was investigated by classic molecular dynamics (MD) simulation. Differential scanning calorimetry (DSC) measurements verified that the binary mixture exhibited lower glass transition temperature than either of the pure room-temperature ionic liquids (RTILs). Moreover, the binary mixture gave rise to higher conductivity than the neat RTILs at lower temperature range. In order to study its capacitive performance in supercapacitors, simulations were performed of the mixture, and the neat RTILs used as electrolytes near an onion-like carbon (OLC) electrode at varying temperatures. The differential capacitance exhibited independence of the electrical potential applied for three electrolytes, which is in agreement with previous work on OLC electrodes in a different RTILs. Positive temperature dependence of the differential capacitance was observed, and it was dominated by the electrical double layer (EDL) thickness, which is for the first time substantiated in MD simulation.

Study on viscosity of conventional and polymer modified asphalt binders in steady and dynamic shear domain

NASA Astrophysics Data System (ADS)

Saboo, Nikhil; Singh, Bhupendra; Kumar, Praveen; Vikram, Durgesh

2018-02-01

This study focuses on evaluating the flow behavior of conventional and polymer modified asphalt binders in steady- and dynamic-shear domain, for a temperature range of 20-70 °C, using a Dynamic Shear Rheometer (DSR). Steady-shear viscosity and frequency sweep tests were carried out on two conventional (VG 10 and VG 30) and two polymer (SBS and EVA) modified asphalt binders. Applicability of the Cox-Merz principle was evaluated and complex viscosity master curves were analyzed at five different reference temperatures. Cross model was used to simulate the complex viscosity master curves at different temperatures. It was found that asphalt binders exhibited shear-thinning behavior at all the test temperatures. The critical shear rate increased with increase in temperature and was found to be lowest for plastomeric modified asphalt binder. The Cox-Merz principle was found to be valid in the zero-shear viscosity (ZSV) domain and deviated at higher frequency/shear rate for all the binders. Results from the study indicated that the ratio of ZSV can be successfully used as shift factors for construction of master curves at different reference temperatures. Cross model was found to be suitable in simulating the complex viscosity master curves at all the test temperatures. Analysis of model parameters indicated that a strong relationship exists between ZSV and the critical shear rate. ZSV and critical shear rate varied exponentially with temperature. This relationship was used to propose a simple equation for assessing the shift factors for construction of master curves.

Temporal variation in temperature determines disease spread and maintenance in Paramecium microcosm populations

PubMed Central

Duncan, Alison B.; Fellous, Simon; Kaltz, Oliver

2011-01-01

The environment is rarely constant and organisms are exposed to temporal and spatial variations that impact their life histories and inter-species interactions. It is important to understand how such variations affect epidemiological dynamics in host–parasite systems. We explored effects of temporal variation in temperature on experimental microcosm populations of the ciliate Paramecium caudatum and its bacterial parasite Holospora undulata. Infected and uninfected populations of two P. caudatum genotypes were created and four constant temperature treatments (26°C, 28°C, 30°C and 32°C) compared with four variable treatments with the same mean temperatures. Variable temperature treatments were achieved by alternating populations between permissive (23°C) and restrictive (35°C) conditions daily over 30 days. Variable conditions and high temperatures caused greater declines in Paramecium populations, greater fluctuations in population size and higher incidence of extinction. The additional effect of parasite infection was additive and enhanced the negative effects of the variable environment and higher temperatures by up to 50 per cent. The variable environment and high temperatures also caused a decrease in parasite prevalence (up to 40%) and an increase in extinction (absence of detection) (up to 30%). The host genotypes responded similarly to the different environmental stresses and their effect on parasite traits were generally in the same direction. This work provides, to our knowledge, the first experimental demonstration that epidemiological dynamics are influenced by environmental variation. We also emphasize the need to consider environmental variance, as well as means, when trying to understand, or predict population dynamics or range. PMID:21450730

Predict the glass transition temperature of glycerol-water binary cryoprotectant by molecular dynamic simulation.

PubMed

Li, Dai-Xi; Liu, Bao-Lin; Liu, Yi-shu; Chen, Cheng-lung

2008-04-01

Vitrification is proposed to be the best way for the cryopreservation of organs. The glass transition temperature (T(g)) of vitrification solutions is a critical parameter of fundamental importance for cryopreservation by vitrification. The instruments that can detect the thermodynamic, mechanical and dielectric changes of a substance may be used to determine the glass transition temperature. T(g) is usually measured by using differential scanning calorimetry (DSC). In this study, the T(g) of the glycerol-aqueous solution (60%, wt/%) was determined by isothermal-isobaric molecular dynamic simulation (NPT-MD). The software package Discover in Material Studio with the Polymer Consortium Force Field (PCFF) was used for the simulation. The state parameters of heat capacity at constant pressure (C(p)), density (rho), amorphous cell volume (V(cell)) and specific volume (V(specific)) and radial distribution function (rdf) were obtained by NPT-MD in the temperature range of 90-270K. These parameters showed a discontinuity at a specific temperature in the plot of state parameter versus temperature. The temperature at the discontinuity is taken as the simulated T(g) value for glycerol-water binary solution. The T(g) values determined by simulation method were compared with the values in the literatures. The simulation values of T(g) (160.06-167.51K) agree well with the DSC results (163.60-167.10K) and the DMA results (159.00K). We drew the conclusion that molecular dynamic simulation (MDS) is a potential method for investigating the glass transition temperature (T(g)) of glycerol-water binary cryoprotectants and may be used for other vitrification solutions.

Activation volumes of oxygen self-diffusion in fluorite structured oxides

DOE PAGES

Christopoulos, S-R G.; Kordatos, A.; Cooper, Michael William D.; ...

2016-10-27

In this study, fluorite structured oxides are used in numerous applications and as such it is necessary to determine their materials properties over a range of conditions. In the present study we employ molecular dynamics calculations to calculate the elastic and expansivity data, which are then used in a thermodynamic model (the cBΩ model) to calculate the activation volumes of oxygen self-diffusion coefficient in ThO 2, UO 2 and PuO 2 fluorite structured oxides over a wide temperature range. We present relations to calculate the activation volumes of oxygen self-diffusion coefficient in ThO 2, UO 2 and PuO 2 formore » a wide range of temperature (300–1700 K) and pressure (–7.5 to 7.5 GPa).« less

Dynamic and thermodynamic crossover scenarios in the Kob-Andersen mixture: Insights from multi-CPU and multi-GPU simulations.

PubMed

Coslovich, Daniele; Ozawa, Misaki; Kob, Walter

2018-05-17

The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin and degree of universality is difficult to assess. Moreover, conventional simulations are barely able to cover the range of temperatures at which these crossovers usually occur. To address these issues, we simulate the Kob-Andersen Lennard-Jones mixture using efficient protocols based on multi-CPU and multi-GPU parallel tempering. Our setup enables us to probe the thermodynamics and dynamics of the liquid at equilibrium well below the critical temperature of the mode-coupling theory, [Formula: see text]. We find that below [Formula: see text] the analysis is hampered by partial crystallization of the metastable liquid, which nucleates extended regions populated by large particles arranged in an fcc structure. By filtering out crystalline samples, we reveal that the specific heat grows in a regular manner down to [Formula: see text] . Possible thermodynamic anomalies suggested by previous studies can thus occur only in a region of the phase diagram where the system is highly metastable. Using the equilibrium configurations obtained from the parallel tempering simulations, we perform molecular dynamics and Monte Carlo simulations to probe the equilibrium dynamics down to [Formula: see text]. A temperature-derivative analysis of the relaxation time and diffusion data allows us to assess different dynamic scenarios around [Formula: see text]. Hints of a dynamic crossover come from analysis of the four-point dynamic susceptibility. Finally, we discuss possible future numerical strategies to clarify the nature of crossover phenomena in glass-forming liquids.

The influence of low temperatures on dynamic mechanical properties of animal bone

NASA Astrophysics Data System (ADS)

Mardas, Marcin; Kubisz, Leszek; Mielcarek, Slawomir; Biskupski, Piotr

2009-01-01

Different preservation methods are currently used in bone banks, even though their effects on allograft quality are not fully understood. Freezing is one of the most popular methods of preservation in tissue banking. Yet, there is not a lot of data on dynamic mechanical properties of frozen bone. Material used in this study was femoral bones from adult bovine that were machine cut and frozen to the temperature 140°C. Both elastic modulus and loss modulus were measured at 1, 3, 5, 10, and 20 Hz in the temperature range of 30-200°C. Differences between frozen and control samples were observed. The frequency increase always led to the increase in elastic modulus values and decrease in loss modulus values. Freezing reduced the elastic modulus values of about 25% and the loss modulus values of about 45% when measured at 20°C.

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

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

Nomura, Ken-ichi; Kalia, Rajiv K.; Li, Ying

High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp 2 carbons with pentagonalmore » and heptagonal defects. Furthermore, this work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites.« less

Molecular-dynamic study of the influence of temperature on the process of metallic nanocrystals fracture

NASA Astrophysics Data System (ADS)

Demianenko, A. M.; Golovnev, I. F.; Golovneva, E. I.

2017-10-01

The behavior of the fracture processes of a metal nanostructure under deformation in the temperature range 0-550 K was investigated by the molecular dynamics method. An ideal copper crystal was used as a sample in the form of a rectangular parallelepiped with the number of crystalline cells nx = 50, ny = nz = 5 along the corresponding axes. The deformation was carried out by uniaxial stretching of the sample between two clamps (movable and fixed) with a constant speed. The stretching rate varied from 50 to 500 m/s. To describe the interatomic interaction, the Voter many-body EAM potential was used. The effect of temperature on macro characteristics of fracture (the fracture place, the number of fragments formed, the stress on the clamps), and also on the kinetic characteristics (fracture rate, time of formation of maximum stress values on the clamps, mass transfer phenomena and formation of the fracture neck) were revealed.

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.

High Temperature Dynamic Pressure Measurements Using Silicon Carbide Pressure Sensors

NASA Technical Reports Server (NTRS)

Okojie, Robert S.; Meredith, Roger D.; Chang, Clarence T.; Savrun, Ender

2014-01-01

Un-cooled, MEMS-based silicon carbide (SiC) static pressure sensors were used for the first time to measure pressure perturbations at temperatures as high as 600 C during laboratory characterization, and subsequently evaluated in a combustor rig operated under various engine conditions to extract the frequencies that are associated with thermoacoustic instabilities. One SiC sensor was placed directly in the flow stream of the combustor rig while a benchmark commercial water-cooled piezoceramic dynamic pressure transducer was co-located axially but kept some distance away from the hot flow stream. In the combustor rig test, the SiC sensor detected thermoacoustic instabilities across a range of engine operating conditions, amplitude magnitude as low as 0.5 psi at 585 C, in good agreement with the benchmark piezoceramic sensor. The SiC sensor experienced low signal to noise ratio at higher temperature, primarily due to the fact that it was a static sensor with low sensitivity.

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

DOE PAGES

Nomura, Ken-ichi; Kalia, Rajiv K.; Li, Ying; ...

2016-04-20

High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp 2 carbons with pentagonalmore » and heptagonal defects. Furthermore, this work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites.« less

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

PubMed Central

Nomura, Ken-ichi; Kalia, Rajiv K.; Li, Ying; Nakano, Aiichiro; Rajak, Pankaj; Sheng, Chunyang; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya

2016-01-01

High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp2 carbons with pentagonal and heptagonal defects. This work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites. PMID:27095061

Application of two dimensional periodic molecular dynamics to interfaces.

NASA Astrophysics Data System (ADS)

Gay, David H.; Slater, Ben; Catlow, C. Richard A.

1997-08-01

We have applied two-dimensional molecular dynamics to the surface of a crystalline aspartame and the interface between the crystal face and a solvent (water). This has allowed us to look at the dynamic processes at the surface. Understanding the surface structure and properties are important to controlling the crystal morphology. The thermodynamic ensemble was constant Number, surface Area and Temperature (NAT). The calculations have been carried out using a 2D Ewald summation and 2D periodic boundary conditions for the short range potentials. The equations of motion integration has been carried out using the standard velocity Verlet algorithm.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

PubMed

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

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

Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probemore » solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.« less

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-01

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ˜120-145 K above the measured glass transition temperatures (˜207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (˜70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Temporally increasing spatial synchrony of North American temperature and bird populations

NASA Astrophysics Data System (ADS)

Koenig, Walter D.; Liebhold, Andrew M.

2016-06-01

The ecological impacts of modern global climate change are detectable in a wide variety of phenomena, ranging from shifts in species ranges to changes in community composition and human disease dynamics. So far, however, little attention has been given to temporal changes in spatial synchrony--the coincident change in abundance or value across the landscape--despite the importance of environmental synchrony as a driver of population trends and the central role of environmental variability in population rescue and extinction. Here we demonstrate that across North America, spatial synchrony of a significant proportion of 49 widespread North American wintering bird species has increased over the past 50 years--the period encompassing particularly intense anthropogenic effects in climate--paralleling significant increases in spatial synchrony of mean maximum air temperature. These results suggest the potential for increased spatial synchrony in environmental factors to be affecting a wide range of ecological phenomena. These effects are likely to vary, but for North American wildlife species, increased spatial synchrony driven by environmental factors may be the basis for a previously unrecognized threat to their long-term persistence in the form of more synchronized population dynamics reducing the potential for demographic rescue among interacting subpopulations.

Testing and ground calibration of DREAMS-H relative humidity device

NASA Astrophysics Data System (ADS)

Genzer, Maria; Hieta, Maria; Nikkanen, Timo; Schmidt, Walter; Kemppinen, Osku; Harri, Ari-Matti; Haukka, Harri

2015-04-01

DREAMS (Dust Characterization, Risk Assessment and Environmental Analyzer on the Martian Surface) instrument suite is to be launched as part of the ESA ExoMars 2016/Schiaparelli lander. DREAMS consists of an environmental package for monitoring temperature, pressure, relative humidity, winds and dust opacity, as well as atmospheric electricity of Martian atmosphere. The DREAMS instruments and scientific goals are described in [1]. Here we describe testing and ground calibration of the relative humidity device, DREAMS-H, provided to the DREAMS payload by the Finnish Meteorological Institute and based on proprietary technology of Vaisala, Inc. The same kind of device is part of the REMS instrument package onboard MSL Curiosity Rover [2][3]. DREAMS-H is based on Vaisala Humicap® technology adapted for use in Martian environment by the Finnish Meteorological Institute. The device is very small and lightweighed, with total mass less than 20 g and consuming only 15 mW of power. The Humicap® sensor heads contain an active polymer film that changes its capacitance as function of relative humidity, with 0% to 100% RH measurement range. The dynamic range of the device gets smaller with sensor temperature, being in -70°C approximately 30% of the dynamic range in 0°C [3]. Good-quality relative humidity measurements require knowing the temperature of the environment in which relative humidity is measured. An important part of DREAMS-H calibration was temperature calibration of Vaisala Thermocap® temperature sensors used for housekeeping temperature measurements of the DREAMS-H device. For this, several temperature points in the desired operational range were measured with 0.1°C accuracy traceable to national standards. The main part of humidity calibration of DREAMS-H flight models was done in subzero temperatures in a humidity generator of the Finnish Center of Metrology and Accreditation (MIKES). Several relative humidity points ranging from almost dry to almost wet were measured at several temperature points between 0°C and -70°C. Dry baseline was established in vacuum measurements at the Finnish Meteorological Institute. In addition to stable relative humidity points, measurements in changing relative humidity and temperature were done in order to get information about the lag of the sensor. References: 1] Esposito, F. et al: The DREAMS Experiment on the ExoMars 2016 Mission for the Study of Martian Environment during the Dust Storm Season, The Fifth International Workshop on the Mars Atmosphere, 13-16 January 2014, Oxford, UK, 2014. [2] Gómez-Elvira, J. et al.: REMS: The Environmental Sensor Suite for the Mars Science Laboratory Rover, Space Sci. Rev., 170, pp. 583-640, 2012. [3] Harri, A.-M. et al.: Mars Science Laboratory Relative Humidity Observations - Initial Results, JGR Planets, Vol 119 Issue 9, pp. 2132-2147, 2014.

Primary α and secondary β relaxation dynamics of meta-toluidine in the liquid state investigated by broadband dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Švajdlenková, H.; Ruff, A.; Lunkenheimer, P.; Loidl, A.; Bartoš, J.

2017-08-01

We report a broadband dielectric spectroscopic (BDS) study on the clustering fragile glass-former meta-toluidine (m-TOL) from 187 K up to 289 K over a wide frequency range of 10-3-109 Hz with focus on the primary α relaxation and the secondary β relaxation above the glass temperature Tg. The broadband dielectric spectra were fitted by using the Havriliak-Negami (HN) and Cole-Cole (CC) models. The β process disappearing at Tβ,disap = 1.12Tg exhibits non-Arrhenius dependence fitted by the Vogel-Fulcher-Tamman-Hesse equation with T0βVFTH in accord with the characteristic differential scanning calorimetry (DSC) limiting temperature of the glassy state. The essential feature of the α process consists in the distinct changes of its spectral shape parameter βHN marked by the characteristic BDS temperatures TB1βHN and TB2βHN. The primary α relaxation times were fitted over the entire temperature and frequency range by several current three-parameter up to six-parameter dynamic models. This analysis reveals that the crossover temperatures of the idealized mode coupling theory model (TcMCT), the extended free volume model (T0EFV), and the two-order parameter (TOP) model (Tmc) are close to TB1βHN, which provides a consistent physical rationalization for the first change of the shape parameter. In addition, the other two characteristic TOP temperatures T0TOP and TA are coinciding with the thermodynamic Kauzmann temperature TK and the second change of the shape parameter at around TB2βHN, respectively. These can be related to the onset of the liquid-like domains in the glassy state or the disappearance of the solid-like domains in the normal liquid state.

Broadband mid-infrared measurements for shock induced chemistry

NASA Astrophysics Data System (ADS)

McGrane, Shawn; Bowlan, Pamela; Brown, Kathryn; Bolme, Cynthia; Cawkwell, Marc

2017-06-01

Vibrational absorption spectroscopy across the mid-infrared range is a ubiquitous diagnostic of chemical effects due to its sensitivity to small variations in bonding. At the high temperatures and pressures relevant to shock induced chemistry, vibrational spectral peaks become very broad, and accessing as much spectral range as possible with high time resolution can significantly aid in deducing chemical dynamics. Here, we report experiments using broadband (<500 cm-1 to >2000 cm-1) mid-infrared femtosecond supercontinua created by four wave mixing in filaments to perform absorption spectroscopy. These broadband mid-infrared supercontinua are detected through upconversion to visible light. Initial efforts to utilize these methods for measurement of chemical dynamics in shocked nitromethane will be reported.

X-ray aspects of the DAFT/FADA clusters

NASA Astrophysics Data System (ADS)

Guennou, L.; Durret, F.; Lima Neto, G. B.; Adami, C.

2012-12-01

We have undertaken the DAFT/FADA survey with the aim of applying constraints on dark energy based on weak lensing tomography as well as obtaining homogeneous and high quality data for a sample of 91 massive clusters in the redshift range [0.4,0.9] for which there are HST archive data. We have analysed the XMM-Newton data available for 42 of these clusters to derive their X-ray temperatures and luminosities and search for substructures. This study was coupled with a dynamical analysis for the 26 clusters having at least 30 spectroscopic galaxy redshifts in the cluster range. We present preliminary results on the coupled X-ray and dynamical analyses of these clusters.

Polyaniline-based optical ammonia detector

DOEpatents

Duan, Yixiang; Jin, Zhe; Su, Yongxuan

2002-01-01

Electronic absorption spectroscopy of a polyaniline film deposited on a polyethylene surface by chemical oxidation of aniline monomer at room temperature was used to quantitatively detect ammonia gas. The present optical ammonia gas detector was found to have a response time of less than 15 s, a regeneration time of less than 2 min. at room temperature, and a detection limit of 1 ppm (v/v) for ammonia, with a linear dynamic range from 180 ppm to 18,000 ppm.