Post-Markovian dynamics of quantum correlations: entanglement versus discord

NASA Astrophysics Data System (ADS)

Mohammadi, Hamidreza

2017-02-01

Dynamics of an open two-qubit system is investigated in the post-Markovian regime, where the environments have a short-term memory. Each qubit is coupled to separate environment which is held in its own temperature. The inter-qubit interaction is modeled by XY-Heisenberg model in the presence of spin-orbit interaction and inhomogeneous magnetic field. The dynamical behavior of entanglement and discord has been considered. The results show that quantum discord is more robust than quantum entanglement, during the evolution. Also the asymmetric feature of quantum discord can be monitored by introducing the asymmetries due to inhomogeneity of magnetic field and temperature difference between the reservoirs. By employing proper parameters of the model, it is possible to maintain nonvanishing quantum correlation at high degree of temperature. The results can provide a useful recipe for studying dynamical behavior of two-qubit systems such as trapped spin electrons in coupled quantum dots.

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

Irreversible Markov chains in spin models: Topological excitations

NASA Astrophysics Data System (ADS)

Lei, Ze; Krauth, Werner

2018-01-01

We analyze the convergence of the irreversible event-chain Monte Carlo algorithm for continuous spin models in the presence of topological excitations. In the two-dimensional XY model, we show that the local nature of the Markov-chain dynamics leads to slow decay of vortex-antivortex correlations while spin waves decorrelate very quickly. Using a Fréchet description of the maximum vortex-antivortex distance, we quantify the contributions of topological excitations to the equilibrium correlations, and show that they vary from a dynamical critical exponent z∼ 2 at the critical temperature to z∼ 0 in the limit of zero temperature. We confirm the event-chain algorithm's fast relaxation (corresponding to z = 0) of spin waves in the harmonic approximation to the XY model. Mixing times (describing the approach towards equilibrium from the least favorable initial state) however remain much larger than equilibrium correlation times at low temperatures. We also describe the respective influence of topological monopole-antimonopole excitations and of spin waves on the event-chain dynamics in the three-dimensional Heisenberg model.

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.

Frequency and Wavevector Dependence of the Atomic Level Stress-Stress Correlation Function in a Model Supercooled Liquid

NASA Astrophysics Data System (ADS)

Levashov, Valentin A.; Morris, James R.; Egami, Takeshi

2012-02-01

Temporal and spatial correlations among the local atomic level shear stresses were studied for a model liquid iron by molecular dynamics simulation [PRL 106,115703]. Integration over time and space of the shear stress correlation function F(r,t) yields viscosity via Green-Kubo relation. The stress correlation function in time and space F(r,t) was Fourier transformed to study the dependence on frequency, E, and wave vector, Q. The results, F(Q,E), showed damped shear stress waves propagating in the liquid for small Q at high and low temperatures. We also observed additional diffuse feature that appears as temperature is reduced below crossover temperature of potential energy landscape at relatively low frequencies at small Q. We suggest that this additional feature might be related to dynamic heterogeneity and boson peaks. We also discuss a relation between the time-scale of the stress-stress correlation function and the alpha-relaxation time of the intermediate self-scattering function S(Q,E).

Analysis of vegetation dynamics and climatic variability impacts on greenness across Canada using remotely sensed data from 2000 to 2009

NASA Astrophysics Data System (ADS)

Fang, Xiuqin; Zhu, Qiuan; Chen, Huai; Ma, Zhihai; Wang, Weifeng; Song, Xinzhang; Zhao, Pengxiang; Peng, Changhui

2014-01-01

Using time series of moderate-resolution imaging spectroradiometer (MODIS) normalized difference vegetation index (NDVI) data from 2000 to 2009, we assessed decadal vegetation dynamics across Canada and examined the relationship between NDVI and climatic variables (precipitation and temperature). The Palmer drought severity index and vapor pressure difference (VPD) were used to relate the vegetation changes to the climate, especially in cases of drought. Results indicated that MODIS NDVI measurements provided a dynamic picture of interannual variation in Canadian vegetation patterns. Greenness declined in 2000, 2002, and 2009 and increased in 2005, 2006, and 2008. Vegetation dynamics varied across regions during the period. Most forest land shows little change, while vegetation in the ecozone of Pacific Maritime, Prairies, and Taiga Shield shows more dynamics than in the others. Significant correlations were found between NDVI and the climatic variables. The variation of NDVI resulting from climatic variability was more highly correlated to temperature than to precipitation in most ecozones. Vegetation grows better with higher precipitation and temperature in almost all ecozones. However, vegetation grows worse under higher temperature in the Prairies ecozone. The annual changes in NDVI corresponded well with the change in VPD in most ecozones.

Ecology of West Nile virus across four European countries: empirical modelling of the Culex pipiens abundance dynamics as a function of weather.

PubMed

Groen, Thomas A; L'Ambert, Gregory; Bellini, Romeo; Chaskopoulou, Alexandra; Petric, Dusan; Zgomba, Marija; Marrama, Laurence; Bicout, Dominique J

2017-10-26

Culex pipiens is the major vector of West Nile virus in Europe, and is causing frequent outbreaks throughout the southern part of the continent. Proper empirical modelling of the population dynamics of this species can help in understanding West Nile virus epidemiology, optimizing vector surveillance and mosquito control efforts. But modelling results may differ from place to place. In this study we look at which type of models and weather variables can be consistently used across different locations. Weekly mosquito trap collections from eight functional units located in France, Greece, Italy and Serbia for several years were combined. Additionally, rainfall, relative humidity and temperature were recorded. Correlations between lagged weather conditions and Cx. pipiens dynamics were analysed. Also seasonal autoregressive integrated moving-average (SARIMA) models were fitted to describe the temporal dynamics of Cx. pipiens and to check whether the weather variables could improve these models. Correlations were strongest between mean temperatures at short time lags, followed by relative humidity, most likely due to collinearity. Precipitation alone had weak correlations and inconsistent patterns across sites. SARIMA models could also make reasonable predictions, especially when longer time series of Cx. pipiens observations are available. Average temperature was a consistently good predictor across sites. When only short time series (~ < 4 years) of observations are available, average temperature can therefore be used to model Cx. pipiens dynamics. When longer time series (~ > 4 years) are available, SARIMAs can provide better statistical descriptions of Cx. pipiens dynamics, without the need for further weather variables. This suggests that density dependence is also an important determinant of Cx. pipiens dynamics.

Diffusion-Controlled Recrystallization of Water Sorbed into Poly(meth)acrylates Revealed by Variable-Temperature Mid-Infrared Spectroscopy and Molecular Dynamics Simulation.

PubMed

Yasoshima, Nobuhiro; Fukuoka, Mizuki; Kitano, Hiromi; Kagaya, Shigehiro; Ishiyama, Tatsuya; Gemmei-Ide, Makoto

2017-05-18

Recrystallization behaviors of water sorbed into four poly(meth)acrylates, poly(2-methoxyethyl acrylate), poly(tetrahydrofurfuryl acrylate), poly(methyl acrylate), and poly(methyl methacrylate), are investigated by variable-temperature mid-infrared (VT-MIR) spectroscopy and molecular dynamics (MD) simulation. VT-MIR spectra demonstrate that recrystallization temperatures of water sorbed into the polymers are positively correlated with their glass-transition temperatures reported previously. The present MD simulation shows that a lower-limit temperature of the diffusion for the sorbed water and the glass-transition temperatures of the polymers also have a positive correlation, indicating that the recrystallization is controlled by diffusion mechanism rather than reorientation mechanism. Detailed molecular processes of not only recrystallization during rewarming but also crystallization during cooling and hydrogen-bonding states of water in the polymers are systematically analyzed and discussed.

Multicomponent diffusion in molten salt LiF-BeF2: Dynamical correlations and Maxwell-Stefan diffusivities

NASA Astrophysics Data System (ADS)

Chakraborty, Brahmananda; Ramaniah, Lavanya M.

2015-06-01

Applying Green-Kubo formalism and equilibrium molecular dynamics (MD) simulations, we have studied the dynamic correlation, Onsager coeeficients and Maxwell-Stefan (MS) Diffusivities of molten salt LiF-BeF2, which is used as coolant in high temperature reactor. All the diffusive flux correlations show back-scattering or cage dynamics which becomes pronouced at higher temperature. Although the MS diffusivities are expected to depend very lightly on the composition due to decoupling of thermodynamic factor, the diffusivity ĐLi-F and ĐBe-F decreases sharply for higher concentration of LiF and BeF2 respectively. Interestingly, all three MS diffusivities have highest magnitude for eutectic mixture at 1000K (except ĐBe-F at lower LiF mole fraction) which is desirable from coolant point of view. Although the diffusivity for positive-positive ion pair is negative it is not in violation of the second law of thermodynamics as it satisfies the non-negative entropic constraints.

Instanton effects on CP-violating gluonic correlators

NASA Astrophysics Data System (ADS)

Mori, Shingo; Frison, Julien; Kitano, Ryuichiro; Matsufuru, Hideo; Yamada, Norikazu

2018-03-01

In order to better understand the role played by instantons behind nonperturbative dynamics, we investigate the instanton contributions to the gluonic two point correlation functions in the SU(2) YM theory. Pseudoscalar-scalar gluonic correlation functions are calculated on the lattice at various temperatures and compared with the instanton calculus. We discuss how the instanton effects emerge or disappear with temperature and try to provide the interpretation behind it.

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

From quantum affine groups to the exact dynamical correlation function of the Heisenberg model

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

Bougourzi, A.H.; Couture, M.; Kacir, M.

1997-01-20

The exact form factors of the Heisenberg models XXX and XXZ have been recently computed through the quantum affine symmetry of XXZ model in the thermodynamic limit. The authors use them to derive an exact formula for the contribution of two spinons to the dynamical correlation function of XXX model at zero temperature.

Nonequilibrium magnetic properties in a two-dimensional kinetic mixed Ising system within the effective-field theory and Glauber-type stochastic dynamics approach.

PubMed

Ertaş, Mehmet; Deviren, Bayram; Keskin, Mustafa

2012-11-01

Nonequilibrium magnetic properties in a two-dimensional kinetic mixed spin-2 and spin-5/2 Ising system in the presence of a time-varying (sinusoidal) magnetic field are studied within the effective-field theory (EFT) with correlations. The time evolution of the system is described by using Glauber-type stochastic dynamics. The dynamic EFT equations are derived by employing the Glauber transition rates for two interpenetrating square lattices. We investigate the time dependence of the magnetizations for different interaction parameter values in order to find the phases in the system. We also study the thermal behavior of the dynamic magnetizations, the hysteresis loop area, and dynamic correlation. The dynamic phase diagrams are presented in the reduced magnetic field amplitude and reduced temperature plane and we observe that the system exhibits dynamic tricritical and reentrant behaviors. Moreover, the system also displays a double critical end point (B), a zero-temperature critical point (Z), a critical end point (E), and a triple point (TP). We also performed a comparison with the mean-field prediction in order to point out the effects of correlations and found that some of the dynamic first-order phase lines, which are artifacts of the mean-field approach, disappeared.

Argon concentration time-series as a tool to study gas dynamics in the hyporheic zone.

PubMed

Mächler, Lars; Brennwald, Matthias S; Kipfer, Rolf

2013-07-02

The oxygen dynamics in the hyporheic zone of a peri-alpine river (Thur, Switzerland), were studied through recording and analyzing the concentration time-series of dissolved argon, oxygen, carbon dioxide, and temperature during low flow conditions, for a period of one week. The argon concentration time-series was used to investigate the physical gas dynamics in the hyporheic zone. Differences in the transport behavior of heat and gas were determined by comparing the diel temperature evolution of groundwater to the measured concentration of dissolved argon. These differences were most likely caused by vertical heat transport which influenced the local groundwater temperature. The argon concentration time-series were also used to estimate travel times by cross correlating argon concentrations in the groundwater with argon concentrations in the river. The information gained from quantifying the physical gas transport was used to estimate the oxygen turnover in groundwater after water recharge. The resulting oxygen turnover showed strong diel variations, which correlated with the water temperature during groundwater recharge. Hence, the variation in the consumption rate was most likely caused by the temperature dependence of microbial activity.

Correlated lateral phase separations in stacks of lipid membranes

NASA Astrophysics Data System (ADS)

Hoshino, Takuma; Komura, Shigeyuki; Andelman, David

2015-12-01

Motivated by the experimental study of Tayebi et al. [Nat. Mater. 11, 1074 (2012)] on phase separation of stacked multi-component lipid bilayers, we propose a model composed of stacked two-dimensional Ising spins. We study both its static and dynamical features using Monte Carlo simulations with Kawasaki spin exchange dynamics that conserves the order parameter. We show that at thermodynamical equilibrium, due to strong inter-layer correlations, the system forms a continuous columnar structure for any finite interaction across adjacent layers. Furthermore, the phase separation shows a faster dynamics as the inter-layer interaction is increased. This temporal behavior is mainly due to an effective deeper temperature quench because of the larger value of the critical temperature, Tc, for larger inter-layer interaction. When the temperature ratio, T/Tc, is kept fixed, the temporal growth exponent does not increase and even slightly decreases as a function of the increased inter-layer interaction.

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.

Dynamics and protection of tripartite quantum correlations in a thermal bath

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

Guo, Jin-Liang, E-mail: guojinliang80@163.com; Wei, Jin-Long

2015-03-15

We study the dynamics and protection of tripartite quantum correlations in terms of genuinely tripartite concurrence, lower bound of concurrence and tripartite geometric quantum discord in a three-qubit system interacting with independent thermal bath. By comparing the dynamics of entanglement with that of quantum discord for initial GHZ state and W state, we find that W state is more robust than GHZ state, and quantum discord performs better than entanglement against the decoherence induced by the thermal bath. When the bath temperature is low, for the initial GHZ state, combining weak measurement and measurement reversal is necessary for a successfulmore » protection of quantum correlations. But for the initial W state, the protection depends solely upon the measurement reversal. In addition, the protection cannot usually be realized irrespective of the initial states as the bath temperature increases.« less

Approximate degeneracy of J =1 spatial correlators in high temperature QCD

NASA Astrophysics Data System (ADS)

Rohrhofer, C.; Aoki, Y.; Cossu, G.; Fukaya, H.; Glozman, L. Ya.; Hashimoto, S.; Lang, C. B.; Prelovsek, S.

2017-11-01

We study spatial isovector meson correlators in Nf=2 QCD with dynamical domain-wall fermions on 3 23×8 lattices at temperatures T =220 - 380 MeV . We measure the correlators of spin-one (J =1 ) operators including vector, axial-vector, tensor and axial-tensor. Restoration of chiral U (1 )A and S U (2 )L×S U (2 )R symmetries of QCD implies degeneracies in vector-axial-vector (S U (2 )L×S U (2 )R) and tensor-axial-tensor (U (1 )A) pairs, which are indeed observed at temperatures above Tc. Moreover, we observe an approximate degeneracy of all J =1 correlators with increasing temperature. This approximate degeneracy suggests emergent S U (2 )CS and S U (4 ) symmetries at high temperatures, that mix left- and right-handed quarks.

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.

Nonlinear dynamics of homeothermic temperature control in skunk cabbage, Symplocarpus foetidus

NASA Astrophysics Data System (ADS)

Ito, Takanori; Ito, Kikukatsu

2005-11-01

Certain primitive plants undergo orchestrated temperature control during flowering. Skunk cabbage, Symplocarpus foetidus, has been demonstrated to maintain an internal temperature of around 20 °C even when the ambient temperature drops below freezing. However, it is not clear whether a unique algorithm controls the homeothermic behavior of S. foetidus, or whether such an algorithm might exhibit linear or nonlinear thermoregulatory dynamics. Here we report the underlying dynamics of temperature control in S. foetidus using nonlinear forecasting, attractor and correlation dimension analyses. It was shown that thermoregulation in S. foetidus was governed by low-dimensional chaotic dynamics, the geometry of which showed a strange attractor named the “Zazen attractor.” Our data suggest that the chaotic thermoregulation in S. foetidus is inherent and that it is an adaptive response to the natural environment.

Degeneracy of vector-channel spatial correlators in high temperature QCD

NASA Astrophysics Data System (ADS)

Rohrhofer, Christian; Aoki, Yasumichi; Cossu, Guido; Fukaya, Hidenori; Glozman, Leonid; Hashimoto, Shoji; Lang, Christian B.; Prelovsek, Sasa

2018-03-01

We study spatial isovector meson correlators in Nf = 2 QCD with dynamical domain-wall fermions on 323 × 8 lattices at temperatures up to 380 MeV with various quark masses. We measure the correlators of spin-one isovector operators including vector, axial-vector, tensor and axial-tensor. At temperatures above Tc we observe an approximate degeneracy of the correlators in these channels, which is unexpected because some of them are not related under SU(2)L×SU(2)R nor U(1)A symmetries. The observed approximate degeneracy suggests emergent SU(2)CS (chiral-spin) and SU(4) symmetries at high T.

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.

Hot spot dynamics in carbon nanotube array devices.

PubMed

Engel, Michael; Steiner, Mathias; Seo, Jung-Woo T; Hersam, Mark C; Avouris, Phaedon

2015-03-11

We report on the dynamics of spatial temperature distributions in aligned semiconducting carbon nanotube array devices with submicrometer channel lengths. By using high-resolution optical microscopy in combination with electrical transport measurements, we observe under steady state bias conditions the emergence of time-variable, local temperature maxima with dimensions below 300 nm, and temperatures above 400 K. On the basis of time domain cross-correlation analysis, we investigate how the intensity fluctuations of the thermal radiation patterns are correlated with the overall device current. The analysis reveals the interdependence of electrical current fluctuations and time-variable hot spot formation that limits the overall device performance and, ultimately, may cause device degradation. The findings have implications for the future development of carbon nanotube-based technologies.

Molecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations.

PubMed

Troitzsch, R Z; Vass, H; Hossack, W J; Martyna, G J; Crain, J

2008-04-10

Free proline amino acid is a natural cryoprotectant expressed by numerous organisms under low-temperature stress. Previous reports have suggested that complex assemblies underlie its functional properties. We investigate here aqueous proline solutions as a function of temperature using combinations of Raman spectroscopy, Rayleigh-Brillouin light scattering, and molecular dynamics simulations with the view to revealing the molecular origins of the mixtures' functionality as a cryoprotectant. The evolution of the Brillouin frequency shifts and line widths with temperature shows that, above a critical proline concentration, the water-like dynamics is suppressed and viscoelastic behavior emerges: Here, the Landau-Placzek ratio also shows a temperature-independent maximum arising from concentration fluctuations. Molecular dynamics simulations reveal that the water-water correlations in the mixtures depend much more weakly on temperature than does bulk water. By contrast, the water OH Raman bands exhibit strong red-shifts on cooling similar to those seen in ices; however, no evidence of ice lattice phonons is observed in the low-frequency spectrum. We attribute this primarily to enhanced proline-water hydrogen bonding. In general, the picture that emerges is that aqueous proline is a heterogeneous mixture on molecular length scales (characterized by significant concentration fluctuations rather than well-defined aggregates). Simulations reveal that proline also appears to suppress the normal dependence of water structure on temperature and preserves the ambient-temperature correlations even in very cold solutions. The water structure in cold proline solutions therefore appears to be similar to that at a higher effective temperature. This, coupled with the emergence of glassy dynamics offers a molecular explanation for the functional properties of proline as a cryoprotectant without the need to invoke previously proposed complex aggregates.

Nuclear magnetic resonance investigation of dynamics in poly(ethylene oxide)-based lithium polyether-ester-sulfonate ionomers

DOE PAGES

Roach, David J.; Dou, Shichen; Colby, Ralph H.; ...

2012-01-06

Nuclear magnetic resonance (NMR) spectroscopy has been utilized to investigate the dynamics of poly(ethylene oxide)-based lithium sulfonate ionomer samples that have low glass transition temperatures. 1H and 7Li spin-lattice relaxation times (T 1) of the bulk polymer and lithium ions, respectively, were measured and analyzed in samples with a range of ion contents. The temperature dependence of T 1 values along with the presence of minima in T 1 as a function of temperature enabled correlation times and activation energies to be obtained for both the segmental motion of the polymer backbone and the hopping motion of lithium cations. Similarmore » activation energies for motion of both the polymer and lithium ions in the samples with lower ion content indicate that the polymer segmental motion and lithium ion hopping motion are correlated in these samples, even though their respective correlation times differ significantly. A divergent trend is observed for correlation times and activation energies of the highest ion content sample with 100% lithium sulfonation due to the presence of ionic aggregation. Details of the polymer and cation dynamics on the nanosecond timescale are discussed and complement the findings of X-ray scattering and Quasi Elastic Neutron Scattering experiments.« less

Seasonal dynamics of Boletus edulis and Lactarius deliciosus extraradical mycelium in pine forests of central Spain.

PubMed

De la Varga, Herminia; Águeda, Beatriz; Ágreda, Teresa; Martínez-Peña, Fernando; Parladé, Javier; Pera, Joan

2013-07-01

The annual belowground dynamics of extraradical soil mycelium and sporocarp production of two ectomycorrhizal fungi, Boletus edulis and Lactarius deliciosus, have been studied in two different pine forests (Pinar Grande and Pinares Llanos, respectively) in Soria (central Spain). Soil samples (five per plot) were taken monthly (from September 2009 to August 2010 in Pinar Grande and from September 2010 to September 2011 in Pinares Llanos) in eight permanent plots (four for each site). B. edulis and L. deliciosus extraradical soil mycelium was quantified by real-time polymerase chain reaction, with DNA extracted from soil samples, using specific primers and TaqMan® probes. The quantities of B. edulis soil mycelium did not differ significantly between plots, but there was a significant difference over time with a maximum in February (0.1576 mg mycelium/g soil) and a minimum in October (0.0170 mg mycelium/g soil). For L. deliciosus, significant differences were detected between plots and over time. The highest amount of mycelium was found in December (1.84 mg mycelium/g soil) and the minimum in February (0.0332 mg mycelium/g soil). B. edulis mycelium quantities were positively correlated with precipitation of the current month and negatively correlated with the mean temperature of the previous month. Mycelium biomass of L. deliciosus was positively correlated with relative humidity and negatively correlated with mean temperature and radiation. No significant correlation between productivity of the plots with the soil mycelium biomass was observed for any of the two species. No correlations were found between B. edulis sporocarp production and weather parameters. Sporocarp production of L. deliciosus was positively correlated with precipitation and relative humidity and negatively correlated with maximum and minimum temperatures. Both species have similar distribution over time, presenting an annual dynamics characterized by a seasonal variability, with a clear increase on the amounts of biomass during the coldest months of the year. Soil mycelial dynamics of both species are strongly dependent on the weather.

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.

Treeline dynamics in response to climate change in the Min Mountains, southwestern China.

PubMed

Zhao, Zhi-Jiang; Shen, Guo-Zhen; Tan, Liu-Yi; Kang, Dong-Wei; Wang, Meng-Jun; Kang, Wen; Guo, Wen-Xia; Zeppel, Melanie Jb; Yu, Qiang; Li, Jun-Qing

2013-12-01

Abies faxoniana is the dominant plant species of the forest ecosystem on the eastern edge of Qinghai-Tibet Plateau, where the treeline is strongly defined by climate. The tree-ring chronologies and age structure of Abies faxoniana were developed in the treeline ecotones on the northwestern and southeastern aspects of the Min Mountains in the Wanglang Nature Reserve to examine the treeline dynamics of recent decades in response to climate change. On the northwestern aspect, correlation analysis showed that the radial growth was significantly and positively correlated with precipitation in current January and monthly mean temperature in current April, but significantly and negatively correlated with monthly mean temperature in previous August. On the southeastern aspect, the radial growth was significantly negatively correlated with monthly mean temperature in previous July and August. The different responses of radial growth to climatic variability on both the aspects might be mainly due to the micro-environmental conditions. The recruitment benefited from the warm temperature in current April, July and September on the northwestern aspect. The responses of radial growth and recruitment to climatic variability were similar on the northwestern slope. Recruitment was greatly restricted by competition with dense bamboos on the southeastern aspect.

Characterizing the Seasonality and Spatiotemporal Evolution of the U.S. Warming Hole

NASA Astrophysics Data System (ADS)

Partridge, T.; Winter, J.; Osterberg, E. C.; Magilligan, F. J.; Hyndman, D. W.; Kendall, A. D.

2017-12-01

Regions of the Eastern United States have experienced periods of cooling during the last half of the twentieth century inconsistent with broader global warming trends. While there have been a variety of mechanisms proposed to explain this "warming hole", the spatial and temporal definitions of the warming hole often differ across studies, potentially obfuscating the physical drivers leading to its existence. Further, a broad consensus on the causality of the warming hole has yet to be reached. We use daily temperature data from the Global Historical Climate Network (GHCN) to conduct a thorough characterization of the spatiotemporal evolution and seasonality of regional cooling across the Eastern U.S., and define a dynamic warming hole as the region of most persistent cooling. We find that the location of the dynamic warming hole varies by season from the Midwestern U.S. during summer to the Southeastern U.S. during winter. In addition, the cool period associated with the warming hole is characterized by an abrupt decrease in maximum temperature (Tx) and a decline in minimum temperature (Tn) around 1957. While average Tn values in the warming hole recover after the decline and increase from the mid 1960's to present, Tx values for the second half of the 20th century remain below observed values from the first half of the century. To explore large-scale atmospheric drivers of the dynamic warming hole, we correlate SST teleconnection and regional atmospheric circulation indices with seasonal temperature values from 1901-1957 and 1958-2015. We show that 1957 marks a shift, where winter temperatures in the warming hole become more correlated with the Pacific Decadal Oscillation (PDO) and North Atlantic Oscillation (NAO) and less correlated with the Atlantic Multidecadal Oscillation (AMO). Summer warming hole temperatures become less correlated with the NAO post 1957 and are strongly negatively correlated with precipitation.

Correlation between temperature variations of static and dynamic properties in glass-forming liquids

DOE PAGES

Voylov, D. N.; Griffin, P. J.; Mercado, B.; ...

2016-12-29

In this detailed analysis of the static structure factor S(Q) in several glass-forming liquids we show that the temperature variations of the width of the main diffraction peak Q(T ) correlate with the fragility of these liquids. Our observation suggests a direct connection between rather subtle structural changes and sharp slowing down of structural relaxation in glass-forming liquids. We also show that this observation can be rationalized using the Adam-Gibbs approach, through a connection between temperature variations of structural correlation length, lc 2 /Q, and the size of cooperatively rearranging regions.

Microstructural Evolution and Dynamic Softening Mechanisms of Al-Zn-Mg-Cu Alloy during Hot Compressive Deformation

PubMed Central

Shi, Cangji; Lai, Jing; Chen, X.-Grant

2014-01-01

The hot deformation behavior and microstructural evolution of an Al-Zn-Mg-Cu (7150) alloy was studied during hot compression at various temperatures (300 to 450 °C) and strain rates (0.001 to 10 s−1). A decline ratio map of flow stresses was proposed and divided into five deformation domains, in which the flow stress behavior was correlated with different microstructures and dynamic softening mechanisms. The results reveal that the dynamic recovery is the sole softening mechanism at temperatures of 300 to 400 °C with various strain rates and at temperatures of 400 to 450 °C with strain rates between 1 and 10 s−1. The level of dynamic recovery increases with increasing temperature and with decreasing strain rate. At the high deformation temperature of 450 °C with strain rates of 0.001 to 0.1 s−1, a partially recrystallized microstructure was observed, and the dynamic recrystallization (DRX) provided an alternative softening mechanism. Two kinds of DRX might operate at the high temperature, in which discontinuous dynamic recrystallization was involved at higher strain rates and continuous dynamic recrystallization was implied at lower strain rates. PMID:28788454

Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

NASA Astrophysics Data System (ADS)

Tamm, A.; Caro, M.; Caro, A.; Samolyuk, G.; Klintenberg, M.; Correa, A. A.

2018-05-01

Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

Multicomponent diffusion in molten salt LiF-BeF{sub 2}: Dynamical correlations and Maxwell–Stefan diffusivities

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

Chakraborty, Brahmananda, E-mail: brahma@barc.gov.in; Ramaniah, Lavanya M.

2015-06-24

Applying Green–Kubo formalism and equilibrium molecular dynamics (MD) simulations, we have studied the dynamic correlation, Onsager coeeficients and Maxwell–Stefan (MS) Diffusivities of molten salt LiF-BeF{sub 2}, which is used as coolant in high temperature reactor. All the diffusive flux correlations show back-scattering or cage dynamics which becomes pronouced at higher temperature. Although the MS diffusivities are expected to depend very lightly on the composition due to decoupling of thermodynamic factor, the diffusivity Đ{sub Li-F} and Đ{sub Be-F} decreases sharply for higher concentration of LiF and BeF{sub 2} respectively. Interestingly, all three MS diffusivities have highest magnitude for eutectic mixture atmore » 1000K (except Đ{sub Be-F} at lower LiF mole fraction) which is desirable from coolant point of view. Although the diffusivity for positive-positive ion pair is negative it is not in violation of the second law of thermodynamics as it satisfies the non-negative entropic constraints.« less

Role of temperature on static correlational properties in a spin-polarized electron gas

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

Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in; Kumar, Krishan

We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with themore » simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.« less

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

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.

Shear banding leads to accelerated aging dynamics in a metallic glass

NASA Astrophysics Data System (ADS)

Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.; Shin, Jeremy; Maaß, Robert

2018-01-01

Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. Using site-specific x-ray photon correlation spectroscopy, we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretched exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. These insights highlight how a ubiquitous nanoscale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.

Shear banding leads to accelerated aging dynamics in a metallic glass

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

Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.

Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretchedmore » exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.« less

Shear banding leads to accelerated aging dynamics in a metallic glass

DOE PAGES

Küchemann, Stefan; Liu, Chaoyang; Dufresne, Eric M.; ...

2018-01-11

Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretchedmore » exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.« less

Initial correlations in open-systems dynamics: The Jaynes-Cummings model

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

Smirne, Andrea; Vacchini, Bassano; INFN, Sezione di Milano, Via Celoria 16, I-20133 Milano

2010-12-15

Employing the trace distance as a measure for the distinguishability of quantum states, we study the influence of initial correlations on the dynamics of open systems. We concentrate on the Jaynes-Cummings model for which the knowledge of the exact joint dynamics of system and reservoir allows the treatment of initial states with arbitrary correlations. As a measure for the correlations in the initial state we consider the trace distance between the system-environment state and the product of its marginal states. In particular, we examine the correlations contained in the thermal equilibrium state for the total system, analyze their dependence onmore » the temperature and on the coupling strength, and demonstrate their connection to the entanglement properties of the eigenstates of the Hamiltonian. A detailed study of the time dependence of the distinguishability of the open system states evolving from the thermal equilibrium state and its corresponding uncorrelated product state shows that the open system dynamically uncovers typical features of the initial correlations.« less

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.

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.

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.

Glass-Transition Temperature of the β-Relaxation as the Major Predictive Parameter for Recrystallization of Neat Amorphous Drugs.

PubMed

Kissi, Eric Ofosu; Grohganz, Holger; Löbmann, Korbinian; Ruggiero, Michael T; Zeitler, J Axel; Rades, Thomas

2018-03-15

Recrystallization of amorphous drugs is currently limiting the simple approach to improve solubility and bioavailability of poorly water-soluble drugs by amorphization of a crystalline form of the drug. In view of this, molecular mobility, α-relaxation and β-relaxation processes with the associated transition temperatures T gα and T gβ , was investigated using dynamic mechanical analysis (DMA). The correlation between the transition temperatures and the onset of recrystallization for nine amorphous drugs, stored under dry conditions at a temperature of 296 K, was determined. From the results obtained, T gα does not correlate with the onset of recrystallization under the experimental storage conditions. However, a clear correlation between T gβ and the onset of recrystallization was observed. It is shown that at storage temperature below T gβ , amorphous nifedipine retains its amorphous form. On the basis of the correlation, an empirical correlation is proposed for predicting the onset of recrystallization for drugs stored at 0% RH and 296 K.

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

Acoustic Database for Turbofan Engine Core-Noise Sources. I; Volume

NASA Technical Reports Server (NTRS)

Gordon, Grant

2015-01-01

In this program, a database of dynamic temperature and dynamic pressure measurements were acquired inside the core of a TECH977 turbofan engine to support investigations of indirect combustion noise. Dynamic temperature and pressure measurements were recorded for engine gas dynamics up to temperatures of 3100 degrees Fahrenheit and transient responses as high as 1000 hertz. These measurements were made at the entrance of the high pressure turbine (HPT) and at the entrance and exit of the low pressure turbine (LPT). Measurements were made at two circumferential clocking positions. In the combustor and inter-turbine duct (ITD), measurements were made at two axial locations to enable the exploration of time delays. The dynamic temperature measurements were made using dual thin-wire thermocouple probes. The dynamic pressure measurements were made using semi-infinite probes. Prior to the engine test, a series of bench, oven, and combustor rig tests were conducted to characterize the performance of the dual wire temperature probes and to define and characterize the data acquisition systems. A measurement solution for acquiring dynamic temperature and pressure data on the engine was defined. A suite of hardware modifications were designed to incorporate the dynamic temperature and pressure instrumentation into the TECH977 engine. In particular, a probe actuation system was developed to protect the delicate temperature probes during engine startup and transients in order to maximize sensor life. A set of temperature probes was procured and the TECH977 engine was assembled with the suite of new and modified hardware. The engine was tested at four steady state operating speeds, with repeats. Dynamic pressure and temperature data were acquired at each condition for at least one minute. At the two highest power settings, temperature data could not be obtained at the forward probe locations since the mean temperatures exceeded the capability of the probes. The temperature data were processed using software that accounts for the effects of convective and conductive heat transfer. The software was developed under previous NASA sponsored programs. Compensated temperature spectra and compensated time histories corresponding to the dynamic temperature of the gas stream were generated. Auto-spectral and cross-spectral analyses of the data were performed to investigate spectral features, acoustic circumferential mode content, signal coherence, and time delays. The dynamic temperature data exhibit a wideband and fairly flat spectral content. The temperature spectra do not change substantially with operating speed. The pressure spectra in the combustor and ITD exhibit generally similar shapes and amplitudes, making it difficult to identify any features that suggest the presence of indirect combustion noise. Cross-spectral analysis reveal a strong correlation between pressure and temperature fluctuations in the ITD, but little correlation between temperature fluctuations at the entrance of the HPT and pressure fluctuations downstream of it. Temperature fluctuations at the entrance of the low pressure turbine were an order of magnitude smaller than those at the entrance to the high pressure turbine. Time delay analysis of the temperature fluctuations in the combustor was inconclusive, perhaps due to the substantial mixing that occurs between the upstream and downstream locations. Time delay analysis of the temperature fluctuations in the ITD indicate that they convect at the mean flow speed. Analysis of the data did not reveal any convincing indications of the presence of indirect combustion noise. However, this analysis has been preliminary and additional exploration of the data is recommended including the use of more sophisticated signal processing to explore subtle issues that have been revealed but which are not yet fully understood or explained.

Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.

PubMed

Liu, Jian; Miller, William H

2008-09-28

The maximum entropy analytic continuation (MEAC) method is used to extend the range of accuracy of the linearized semiclassical initial value representation (LSC-IVR)/classical Wigner approximation for real time correlation functions. LSC-IVR provides a very effective "prior" for the MEAC procedure since it is very good for short times, exact for all time and temperature for harmonic potentials (even for correlation functions of nonlinear operators), and becomes exact in the classical high temperature limit. This combined MEAC+LSC/IVR approach is applied here to two highly nonlinear dynamical systems, a pure quartic potential in one dimensional and liquid para-hydrogen at two thermal state points (25 and 14 K under nearly zero external pressure). The former example shows the MEAC procedure to be a very significant enhancement of the LSC-IVR for correlation functions of both linear and nonlinear operators, and especially at low temperature where semiclassical approximations are least accurate. For liquid para-hydrogen, the LSC-IVR is seen already to be excellent at T=25 K, but the MEAC procedure produces a significant correction at the lower temperature (T=14 K). Comparisons are also made as to how the MEAC procedure is able to provide corrections for other trajectory-based dynamical approximations when used as priors.

Temperature-Dependent Conformational Properties of Human Neuronal Calcium Sensor-1 Protein Revealed by All-Atom Simulations.

PubMed

Zhu, Yuzhen; Ma, Buyong; Qi, Ruxi; Nussinov, Ruth; Zhang, Qingwen

2016-04-14

Neuronal calcium sensor-1 (NCS-1) protein has orthologues from Saccharomyces cerevisiae to human with highly conserved amino acid sequences. NCS-1 is an important factor controlling the animal's response to temperature change. This leads us to investigate the temperature effects on the conformational dynamics of human NCS-1 at 310 and 316 K by all-atom molecular dynamics (MD) simulations and dynamic community network analysis. Four independent 500 ns MD simulations show that secondary structure content at 316 K is similar to that at 310 K, whereas the global protein structure is expanded. Loop 3 (L3) adopts an extended state occuping the hydrophobic crevice, and the number of suboptimal communication paths between residue D176 and V190 is reduced at 316 K. The dynamic community network analysis suggests that the interdomain correlation is weakened, and the intradomain coupling is strengthened at 316 K. The elevated temperature reduces the number of the salt bridges, especially in C-domain. This study suggests that the elevated temperature affects the conformational dynamics of human NCS-1 protein. Comparison of the structural dynamics of R102Q mutant and Δ176-190 truncated NCS-1 suggests that the structural and dynamical response of NCS-1 protein to elevated temperature may be one of its intrinsic functional properties.

A new class of ensemble conserving algorithms for approximate quantum dynamics: Theoretical formulation and model problems.

PubMed

Smith, Kyle K G; Poulsen, Jens Aage; Nyman, Gunnar; Rossky, Peter J

2015-06-28

We develop two classes of quasi-classical dynamics that are shown to conserve the initial quantum ensemble when used in combination with the Feynman-Kleinert approximation of the density operator. These dynamics are used to improve the Feynman-Kleinert implementation of the classical Wigner approximation for the evaluation of quantum time correlation functions known as Feynman-Kleinert linearized path-integral. As shown, both classes of dynamics are able to recover the exact classical and high temperature limits of the quantum time correlation function, while a subset is able to recover the exact harmonic limit. A comparison of the approximate quantum time correlation functions obtained from both classes of dynamics is made with the exact results for the challenging model problems of the quartic and double-well potentials. It is found that these dynamics provide a great improvement over the classical Wigner approximation, in which purely classical dynamics are used. In a special case, our first method becomes identical to centroid molecular dynamics.

Dynamics of DNA breathing: weak noise analysis, finite time singularity, and mapping onto the quantum Coulomb problem.

PubMed

Fogedby, Hans C; Metzler, Ralf

2007-12-01

We study the dynamics of denaturation bubbles in double-stranded DNA on the basis of the Poland-Scheraga model. We show that long time distributions for the survival of DNA bubbles and the size autocorrelation function can be derived from an asymptotic weak noise approach. In particular, below the melting temperature the bubble closure corresponds to a noisy finite time singularity. We demonstrate that the associated Fokker-Planck equation is equivalent to a quantum Coulomb problem. Below the melting temperature, the bubble lifetime is associated with the continuum of scattering states of the repulsive Coulomb potential; at the melting temperature, the Coulomb potential vanishes and the underlying first exit dynamics exhibits a long time power law tail; above the melting temperature, corresponding to an attractive Coulomb potential, the long time dynamics is controlled by the lowest bound state. Correlations and finite size effects are discussed.

Weather Variability Associated with Aedes (Stegomyia) aegypti (Dengue Vector) Oviposition Dynamics in Northwestern Argentina

PubMed Central

Estallo, Elizabet L.; Ludueña-Almeida, Francisco F.; Introini, María V.; Zaidenberg, Mario; Almirón, Walter R.

2015-01-01

This study aims to develop a forecasting model by assessing the weather variability associated with seasonal fluctuation of Aedes aegypti oviposition dynamic at a city level in Orán, in northwestern Argentina. Oviposition dynamics were assessed by weekly monitoring of 90 ovitraps in the urban area during 2005-2007. Correlations were performed between the number of eggs collected weekly and weather variables (rainfall, photoperiod, vapor pressure of water, temperature, and relative humidity) with and without time lags (1 to 6 weeks). A stepwise multiple linear regression analysis was performed with the set of meteorological variables from the first year of study with the variables in the time lags that best correlated with the oviposition. Model validation was conducted using the data from the second year of study (October 2006- 2007). Minimum temperature and rainfall were the most important variables. No eggs were found at temperatures below 10°C. The most significant time lags were 3 weeks for minimum temperature and rains, 3 weeks for water vapor pressure, and 6 weeks for maximum temperature. Aedes aegypti could be expected in Orán three weeks after rains with adequate min temperatures. The best-fit forecasting model for the combined meteorological variables explained 70 % of the variance (adj. R2). The correlation between Ae. aegypti oviposition observed and estimated by the forecasting model resulted in rs = 0.80 (P < 0.05). The forecasting model developed would allow prediction of increases and decreases in the Ae. aegypti oviposition activity based on meteorological data for Orán city and, according to the meteorological variables, vector activity can be predicted three or four weeks in advance. PMID:25993415

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.

Scrambling and thermalization in a diffusive quantum many-body system

DOE PAGES

Bohrdt, A.; Mendl, C. B.; Endres, M.; ...

2017-06-02

Out-of-time ordered (OTO) correlation functions describe scrambling of information in correlated quantum matter. They are of particular interest in incoherent quantum systems lacking well defined quasi-particles. Thus far, it is largely elusive how OTO correlators spread in incoherent systems with diffusive transport governed by a few globally conserved quantities. Here, we study the dynamical response of such a system using high-performance matrix-product-operator techniques. Specifically, we consider the non-integrable, one-dimensional Bose–Hubbard model in the incoherent high-temperature regime. Our system exhibits diffusive dynamics in time-ordered correlators of globally conserved quantities, whereas OTO correlators display a ballistic, light-cone spreading of quantum information. Themore » slowest process in the global thermalization of the system is thus diffusive, yet information spreading is not inhibited by such slow dynamics. We furthermore develop an experimentally feasible protocol to overcome some challenges faced by existing proposals and to probe time-ordered and OTO correlation functions. As a result, our study opens new avenues for both the theoretical and experimental exploration of thermalization and information scrambling dynamics.« less

Scrambling and thermalization in a diffusive quantum many-body system

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

Bohrdt, A.; Mendl, C. B.; Endres, M.

Out-of-time ordered (OTO) correlation functions describe scrambling of information in correlated quantum matter. They are of particular interest in incoherent quantum systems lacking well defined quasi-particles. Thus far, it is largely elusive how OTO correlators spread in incoherent systems with diffusive transport governed by a few globally conserved quantities. Here, we study the dynamical response of such a system using high-performance matrix-product-operator techniques. Specifically, we consider the non-integrable, one-dimensional Bose–Hubbard model in the incoherent high-temperature regime. Our system exhibits diffusive dynamics in time-ordered correlators of globally conserved quantities, whereas OTO correlators display a ballistic, light-cone spreading of quantum information. Themore » slowest process in the global thermalization of the system is thus diffusive, yet information spreading is not inhibited by such slow dynamics. We furthermore develop an experimentally feasible protocol to overcome some challenges faced by existing proposals and to probe time-ordered and OTO correlation functions. As a result, our study opens new avenues for both the theoretical and experimental exploration of thermalization and information scrambling dynamics.« less

Effective equilibrium picture in the x y model with exponentially correlated noise

NASA Astrophysics Data System (ADS)

Paoluzzi, Matteo; Marconi, Umberto Marini Bettolo; Maggi, Claudio

2018-02-01

We study the effect of exponentially correlated noise on the x y model in the limit of small correlation time, discussing the order-disorder transition in the mean field and the topological transition in two dimensions. We map the steady states of the nonequilibrium dynamics into an effective equilibrium theory. In the mean field, the critical temperature increases with the noise correlation time τ , indicating that memory effects promote ordering. This finding is confirmed by numerical simulations. The topological transition temperature in two dimensions remains untouched. However, finite-size effects induce a crossover in the vortices proliferation that is confirmed by numerical simulations.

Effective equilibrium picture in the xy model with exponentially correlated noise.

PubMed

Paoluzzi, Matteo; Marconi, Umberto Marini Bettolo; Maggi, Claudio

2018-02-01

We study the effect of exponentially correlated noise on the xy model in the limit of small correlation time, discussing the order-disorder transition in the mean field and the topological transition in two dimensions. We map the steady states of the nonequilibrium dynamics into an effective equilibrium theory. In the mean field, the critical temperature increases with the noise correlation time τ, indicating that memory effects promote ordering. This finding is confirmed by numerical simulations. The topological transition temperature in two dimensions remains untouched. However, finite-size effects induce a crossover in the vortices proliferation that is confirmed by numerical simulations.

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.

Dynamics of glass-forming di-n-butyl phthalate as studied by NMR.

PubMed

Szcześniak, E; Głowinkowski, S; Suchański, W; Jurga, S

1997-04-01

Spin-lattice relaxation times T1 and nuclear Overhauser effect (NOE) enhancement factors for the individual ring carbons in di-n-butyl phthalate (DBF) show that the reorientational correlation function corresponding to the global dynamics in supercooled liquid can be described by a Davidson-Cole distribution. Measurements of proton spin-lattice relaxation times T1 and T1p, as well as 1H NMR spectra at temperatures below the glass transition temperature, Tg, reveal that the same distribution holds also for description of local dynamics in glassy DBF. The activation parameters of the motions detected are derived.

Surprising loss of three-dimensionality in low-energy spin correlations on approaching superconductivity in Fe 1 + y Te 1 - x Se x

DOE PAGES

Xu, Zhijun; Schneeloch, J. A.; Wen, Jinsheng; ...

2017-10-06

We report inelastic neutron scattering measurements of low-energy ( ℏ ω ≲ 10 meV) magnetic excitations in the “11” system Fe 1+y Te 1-x Se x. The spin correlations are two-dimensional (2D) in the superconducting samples at low temperature, but appear much more three-dimensional (3D) when the temperature rises well above T c ~ 15 K, with a clear increase of the (dynamic) spin correlation length perpendicular to the Fe planes. This behavior is extremely unusual; typically, the suppression of thermal fluctuations at low temperature would favor the enhancement of 3D correlations, or even ordering, and the reversion to 2Dmore » cannot be naturally explained when only the spin degree of freedom is considered. Our results suggest that the low temperature physics in the 11 system, in particular the evolution of low-energy spin excitations towards superconducting pairing, intrinsically involves changes in orbital correlations.« less

Surprising loss of three-dimensionality in low-energy spin correlations on approaching superconductivity in Fe1 +yTe1 -xSex

NASA Astrophysics Data System (ADS)

Xu, Zhijun; Schneeloch, J. A.; Wen, Jinsheng; Winn, B. L.; Granroth, G. E.; Zhao, Yang; Gu, Genda; Zaliznyak, Igor; Tranquada, J. M.; Birgeneau, R. J.; Xu, Guangyong

2017-10-01

We report inelastic neutron scattering measurements of low-energy (ℏ ω ≲10 meV) magnetic excitations in the "11" system Fe1 +yTe1 -xSex . The spin correlations are two-dimensional (2D) in the superconducting samples at low temperature, but appear much more three-dimensional (3D) when the temperature rises well above Tc˜15 K, with a clear increase of the (dynamic) spin correlation length perpendicular to the Fe planes. This behavior is extremely unusual; typically, the suppression of thermal fluctuations at low temperature would favor the enhancement of 3D correlations, or even ordering, and the reversion to 2D cannot be naturally explained when only the spin degree of freedom is considered. Our results suggest that the low temperature physics in the 11 system, in particular the evolution of low-energy spin excitations towards superconducting pairing, intrinsically involves changes in orbital correlations.

Surprising loss of three-dimensionality in low-energy spin correlations on approaching superconductivity in Fe 1 + y Te 1 - x Se x

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

Xu, Zhijun; Schneeloch, J. A.; Wen, Jinsheng

We report inelastic neutron scattering measurements of low-energy ( ℏ ω ≲ 10 meV) magnetic excitations in the “11” system Fe 1+y Te 1-x Se x. The spin correlations are two-dimensional (2D) in the superconducting samples at low temperature, but appear much more three-dimensional (3D) when the temperature rises well above T c ~ 15 K, with a clear increase of the (dynamic) spin correlation length perpendicular to the Fe planes. This behavior is extremely unusual; typically, the suppression of thermal fluctuations at low temperature would favor the enhancement of 3D correlations, or even ordering, and the reversion to 2Dmore » cannot be naturally explained when only the spin degree of freedom is considered. Our results suggest that the low temperature physics in the 11 system, in particular the evolution of low-energy spin excitations towards superconducting pairing, intrinsically involves changes in orbital correlations.« less

Glassy behavior and dynamic tweed in defect-free multiferroics

NASA Astrophysics Data System (ADS)

Wang, Xiaofei; Salje, Ekhard K. H.; Sun, Jun; Ding, Xiangdong

2018-01-01

Multiferroics often show significant elastic fluctuations even when the transition is strongly stepwise. Molecular dynamics simulations of a generic toy model show the appearance of tweed nanostructures (cross hatched patterns) in the paraelastic phase just above the transition point. This tweed lowers the elastic modulus C12 when approaching the transition temperature. The spatial and temporal correlations of the tweed structure follow the Vogel-Fulcher relationship, and the Vogel-Fulcher temperature is slightly below the transition temperature Ttrans, preventing this glassy state to freeze completely. Spatial correlations of shear strain show that the size of tweed patches reaches about eight lattice spacings near Ttrans. Cross- and rod-shaped diffuse scattering, similar to that in relaxors, emerges around {hh0}* and {h00}* Bragg reflections. The viscosity of the sample increases dramatically at the transition point with a significant precursor increase in the tweed regime.

Hadronic expansion dynamics in central Pb+Pb collisions at 158 GeV per nucleon

DOE PAGES

Appelshäuser, H.

1998-03-24

Two-particle correlation functions of negative hadrons over wide phase space, and transverse mass spectra of negative hadrons and deuterons near mid-rapidity have been measured in central Pb+Pb collisions at 158 GeV per nucleon by the NA49 experiment at the CERN SPS. A novel Coulomb correction procedure for the negative two-particle correlations is employed making use of the measured oppositely charged particle correlation. Within an expanding source scenario these results are used to extract the dynamic characteristics of the hadronic source, resolving the ambiguities between the temperature and transverse expansion velocity of the source, that are unavoidable when single and twomore » particle spectra are analysed separately. Lastly, the source shape, the total duration of the source expansion, the duration of particle emission, the freeze-out temperature and the longitudinal and transverse expansion velocities are deduced.« less

[Effects of land use type on diurnal dynamics of environment microclimate in Karst zone].

PubMed

Li, Sheng; Ren, Hua-Dong; Yao, Xiao-Hua; Zhang, Shou-Gong

2009-02-01

In June 2007, the diurnal dynamics of light intensity, air temperature, air relative humidity, soil temperature, and surface soil (0-5 cm) water content of five land use types in the typical Karst zone of Lingyun City in Guangxi Zhuang Autonomous Region were observed. The results showed that different land use types altered the composition, coverage, and height of aboveground vegetation, which in turn changed the environment microclimate to different degree. The microclimate quality was in the order of forestland > shrub land > grassland > farmland > rock land. On rock land, the light intensity, air temperature, air relative humidity, soil temperature, and soil water content were higher, and the diurnal variation of the five climatic factors was notable, with the microclimatic conditions changed towards drier and hotter. Compared with those on rock land, the light intensity on forestland, shrub land, grassland, and farmland decreased by 96.4%, 52.0%, 17.0% and 44.2%, air temperature decreased by 30.1%, 20.2%, 12.7% and 17.8%, air relative humidity increased by 129.2%, 57.2%, 18.0% and 41.2%, soil temperature decreased by 11.5%, 8%, 2.5% and 5.5%, and soil water content increased by 42.6%, 33.2%, 15.7% and 14.0%, respectively. The five climatic factors on forestland and shrub land had lesser fluctuation, with the microclimate tended to cool and wet. Light intensity, air temperature, and soil temperature correlated positively with each other, and had negative correlations with air relative humidity and soil water content. A positive correlation was observed between air temperature and soil water content.

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.

Spatial correlation of the dynamic propensity of a glass-forming liquid

NASA Astrophysics Data System (ADS)

Razul, M. Shajahan G.; Matharoo, Gurpreet S.; Poole, Peter H.

2011-06-01

We present computer simulation results on the dynamic propensity (as defined by Widmer-Cooper et al 2004 Phys. Rev. Lett. 93 135701) in a Kob-Andersen binary Lennard-Jones liquid system consisting of 8788 particles. We compute the spatial correlation function for the dynamic propensity as a function of both the reduced temperature T, and the time scale on which the particle displacements are measured. For T <= 0.6, we find that non-zero correlations occur at the largest length scale accessible in our system. We also show that a cluster-size analysis of particles with extremal values of the dynamic propensity, as well as 3D visualizations, reveal spatially correlated regions that approach the size of our system as T decreases, consistently with the behavior of the spatial correlation function. Next, we define and examine the 'coordination propensity', the isoconfigurational average of the coordination number of the minority B particles around the majority A particles. We show that a significant correlation exists between the spatial fluctuations of the dynamic and coordination propensities. In addition, we find non-zero correlations of the coordination propensity occurring at the largest length scale accessible in our system for all T in the range 0.466 < T < 1.0. We discuss the implications of these results for understanding the length scales of dynamical heterogeneity in glass-forming liquids.

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.

Vibrational Relaxation and Dynamical Transitions in Atactic Polystyrene

NASA Astrophysics Data System (ADS)

Zhao, Hanqing; Park, Yung; Painter, Paul

2009-03-01

Infrared bands and Raman lines recorded in the frequency domain have a counterpart in the time domain in the form of time-correlation functions, which are sensitive to molecular dynamics on the picosecond time scale. This is explored by calculating time correlation functions and their variation with temperature for the conformationally insensitive modes observed near 1601 cm-1 and 1583 cm-1 in the infrared spectrum of atactic polystyrene. The correlation functions were modeled by assuming that there is a fast relaxation process characterized by a single relaxation time that is inhomogeneously broadened by a slower process, also characterized by a single relaxation time. The fundamental mode, near 1583 cm-1, is inhomogeneously broadened, but the relaxation time calculated for this mode is sensitive to temperature as a result of anharmonic coupling to a combination mode. A change in the modulation of the 1583 cm-1 band becomes apparent about 10--20 degrees below the thermally measured Tg. Relaxation times at first increase then decrease and becomes negligible at temperatures near 180 degrees. These results are consistent with theories of the glass transition.

Thermal form-factor approach to dynamical correlation functions of integrable lattice models

NASA Astrophysics Data System (ADS)

Göhmann, Frank; Karbach, Michael; Klümper, Andreas; Kozlowski, Karol K.; Suzuki, Junji

2017-11-01

We propose a method for calculating dynamical correlation functions at finite temperature in integrable lattice models of Yang-Baxter type. The method is based on an expansion of the correlation functions as a series over matrix elements of a time-dependent quantum transfer matrix rather than the Hamiltonian. In the infinite Trotter-number limit the matrix elements become time independent and turn into the thermal form factors studied previously in the context of static correlation functions. We make this explicit with the example of the XXZ model. We show how the form factors can be summed utilizing certain auxiliary functions solving finite sets of nonlinear integral equations. The case of the XX model is worked out in more detail leading to a novel form-factor series representation of the dynamical transverse two-point function.

Modelling carbon responses of tundra ecosystems to historical and projected climate: Sensitivity of pan-Arctic carbon storage to temporal and spatial variation in climate

USGS Publications Warehouse

McGuire, A.D.; Clein, Joy S.; Melillo, J.M.; Kicklighter, D.W.; Meier, R.A.; Vorosmarty, C.J.; Serreze, Mark C.

2000-01-01

Historical and projected climate trends for high latitudes show substantial temporal and spatial variability. To identify uncertainties in simulating carbon (C) dynamics for pan-Arctic tundra, we compare the historical and projected responses of tundra C storage from 1921 to 2100 between simulations by the Terrestrial Ecosystem Model (TEM) for the pan-Arctic and the Kuparuk River Basin, which was the focus of an integrated study of C dynamics from 1994 to 1996. In the historical period from 1921 to 1994, the responses of net primary production (NPP) and heterotrophic respiration (RH) simulated for the Kuparuk River Basin and the pan-Arctic are correlated with the same factors; NPP is positively correlated with net nitrogen mineralization (NMIN) and RH is negatively correlated with mean annual soil moisture. In comparison to the historical period, the spatially aggregated responses of NPP and RH for the Kuparuk River Basin and the pan-Arctic in our simulations for the projected period have different sensitivities to temperature, soil moisture and NMIN. In addition to being sensitive to soil moisture during the projected period, RH is also sensitive to temperature and there is a significant correlation between RH and NMIN. We interpret the increases in NPP during the projected period as being driven primarily by increases in NMIN, and that the correlation between NPP and temperature in the projected period is a result primarily of the causal linkage between temperature, RH, and NMIN. Although similar factors appear to be controlling simulated regional-and biome-scale C dynamics, simulated C dynamics at the two scales differ in magnitude with higher increases in C storage simulated for the Kuparuk River Basin than for the pan-Arctic at the end of the historical period and throughout the projected period. Also, the results of the simulations indicate that responses of C storage show different climate sensitivities at regional and pan-Arctic spatial scales and that these sensitivities change across the temporal scope of the simulations. The results of the TEM simulations indicate that the scaling of C dynamics to a region of arctic tundra may not represent C dynamics of pan-Arctic tundra because of the limited spatial variation in climate and vegetation within a region relative to the pan-Arctic. For reducing uncertainties, our analyses highlight the importance of incorporating the understanding gained from process-level studies of C dynamics in a region of arctic tundra into process-based models that simulate C dynamics in a spatially explicit fashion across the spatial domain of pan-Arctic tundra. Also, efforts to improve gridded datasets of historical climate for the pan-Arctic would advance the ability to assess the responses of C dynamics for pan-Arctic tundra in a more realistic fashion. A major challenge will be to incorporate topographic controls over soil moisture in assessing the response of C storage for pan-Arctic tundra.

Disordering and dynamic self-organization in stoichiometric UO2 at high temperatures

NASA Astrophysics Data System (ADS)

Annamareddy, Ajay; Eapen, Jacob

2017-01-01

Neutron scattering experiments show significant oxygen disorder in UO2 at temperatures above 2000 K. The nature of the disorder, however, has not been ascertained with certainty. Using atomistic simulations and metrics from statistical mechanics we show that the oxygen anions predominantly hop from one native (tetrahedral) lattice site to another, above a characteristic temperature Tα (∼2000 K). Interestingly, we discover two types of disorder - the first one, which is a measure of the fraction of anions that are displaced from their native sites, portrays a monotonic increase with temperature and shows excellent conformity to neutron scattering data. The second metric based on the mean square displacement of the anions in an isoconfigurational ensemble demonstrates a dynamic self-organization behavior in which the anions are spatially correlated to those with similar mobility. This dynamic self-organization, however, experiences a non-monotonic variation with temperature depicting a maximum near the Bredig or λ-transition. We further establish that the thermodynamic metric cp/T, which is equal to the rate of change of entropy with temperature, is a key entropic indicator of the dynamic self-organization among the oxygen anions in UO2 at high temperatures.

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.

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.

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

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.

Self-Similar Random Process and Chaotic Behavior In Serrated Flow of High Entropy Alloys

PubMed Central

Chen, Shuying; Yu, Liping; Ren, Jingli; Xie, Xie; Li, Xueping; Xu, Ying; Zhao, Guangfeng; Li, Peizhen; Yang, Fuqian; Ren, Yang; Liaw, Peter K.

2016-01-01

The statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, and there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk. PMID:27435922

Self-similar random process and chaotic behavior in serrated flow of high entropy alloys

DOE PAGES

Chen, Shuying; Yu, Liping; Ren, Jingli; ...

2016-07-20

Here, the statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al 0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, andmore » there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk.« less

Self-Similar Random Process and Chaotic Behavior In Serrated Flow of High Entropy Alloys.

PubMed

Chen, Shuying; Yu, Liping; Ren, Jingli; Xie, Xie; Li, Xueping; Xu, Ying; Zhao, Guangfeng; Li, Peizhen; Yang, Fuqian; Ren, Yang; Liaw, Peter K

2016-07-20

The statistical and dynamic analyses of the serrated-flow behavior in the nanoindentation of a high-entropy alloy, Al0.5CoCrCuFeNi, at various holding times and temperatures, are performed to reveal the hidden order associated with the seemingly-irregular intermittent flow. Two distinct types of dynamics are identified in the high-entropy alloy, which are based on the chaotic time-series, approximate entropy, fractal dimension, and Hurst exponent. The dynamic plastic behavior at both room temperature and 200 °C exhibits a positive Lyapunov exponent, suggesting that the underlying dynamics is chaotic. The fractal dimension of the indentation depth increases with the increase of temperature, and there is an inflection at the holding time of 10 s at the same temperature. A large fractal dimension suggests the concurrent nucleation of a large number of slip bands. In particular, for the indentation with the holding time of 10 s at room temperature, the slip process evolves as a self-similar random process with a weak negative correlation similar to a random walk.

A generalized conditional heteroscedastic model for temperature downscaling

NASA Astrophysics Data System (ADS)

Modarres, R.; Ouarda, T. B. M. J.

2014-11-01

This study describes a method for deriving the time varying second order moment, or heteroscedasticity, of local daily temperature and its association to large Coupled Canadian General Circulation Models predictors. This is carried out by applying a multivariate generalized autoregressive conditional heteroscedasticity (MGARCH) approach to construct the conditional variance-covariance structure between General Circulation Models (GCMs) predictors and maximum and minimum temperature time series during 1980-2000. Two MGARCH specifications namely diagonal VECH and dynamic conditional correlation (DCC) are applied and 25 GCM predictors were selected for a bivariate temperature heteroscedastic modeling. It is observed that the conditional covariance between predictors and temperature is not very strong and mostly depends on the interaction between the random process governing temporal variation of predictors and predictants. The DCC model reveals a time varying conditional correlation between GCM predictors and temperature time series. No remarkable increasing or decreasing change is observed for correlation coefficients between GCM predictors and observed temperature during 1980-2000 while weak winter-summer seasonality is clear for both conditional covariance and correlation. Furthermore, the stationarity and nonlinearity Kwiatkowski-Phillips-Schmidt-Shin (KPSS) and Brock-Dechert-Scheinkman (BDS) tests showed that GCM predictors, temperature and their conditional correlation time series are nonlinear but stationary during 1980-2000 according to BDS and KPSS test results. However, the degree of nonlinearity of temperature time series is higher than most of the GCM predictors.

Static and Dynamic Moduli of Malm Carbonate: A Poroelastic Correlation

NASA Astrophysics Data System (ADS)

Hassanzadegan, Alireza; Guérizec, Romain; Reinsch, Thomas; Blöcher, Guido; Zimmermann, Günter; Milsch, Harald

2016-08-01

The static and poroelastic moduli of a porous rock, e.g., the drained bulk modulus, can be derived from stress-strain curves in rock mechanical tests, and the dynamic moduli, e.g., dynamic Poisson's ratio, can be determined by acoustic velocity and bulk density measurements. As static and dynamic elastic moduli are different, a correlation is often required to populate geomechanical models. A novel poroelastic approach is introduced to correlate static and dynamic bulk moduli of outcrop analogues samples, representative of Upper-Malm reservoir rock in the Molasse basin, southwestern Germany. Drained and unjacketed poroelastic experiments were performed at two different temperature levels (30 and 60°C). For correlating the static and dynamic elastic moduli, a drained acoustic velocity ratio is introduced, corresponding to the drained Poisson's ratio in poroelasticity. The strength of poroelastic coupling, i.e., the product of Biot and Skempton coefficients here, was the key parameter. The value of this parameter decreased with increasing effective pressure by about 56 ~% from 0.51 at 3 MPa to 0.22 at 73 MPa. In contrast, the maximum change in P- and S-wave velocities was only 3 % in this pressure range. This correlation approach can be used in characterizing underground reservoirs, and can be employed to relate seismicity and geomechanics (seismo-mechanics).

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.

Quantum Discord Preservation for Two Quantum-Correlated Qubits in Two Independent Reserviors

NASA Astrophysics Data System (ADS)

Xu, Lan

2018-03-01

We investigate the dynamics of quantum discord using an exactly solvable model where two qubits coupled to independent thermal environments. The quantum discord is employed as a non-classical correlation quantifier. By studying the quantum discord of a class of initial states, we find discord remains preserve for a finite time. The effects of the temperature, initial-state parameter, system-reservoir coupling constant and temperature difference parameter of the two independent reserviors are also investigated. We discover that the quantum nature loses faster in high temperature, however, one can extend the time of quantum nature by choosing smaller system-reservoir coupling constant, larger certain initial-state parameter and larger temperature difference parameter.

Gibbs Energy Additivity Approaches in Estimation of Dynamic Viscosities of n-Alkane-1-ol

NASA Astrophysics Data System (ADS)

Phankosol, S.; Krisnangkura, K.

2017-09-01

Alcohols are solvents for organic and inorganic substances. Dynamic viscosity of liquid is important transport properties. In this study models for estimating n-alkan-1-ol dynamic viscosities are correlated to the Martin’s rule of free energy additivity. Data available in literatures are used to validate and support the proposed equations. The dynamic viscosities of n-alkan-1-ol can be easily estimated from its carbon numbers (nc) and temperatures (T). The bias, average absolute deviation and coefficient of determination (R2) in estimating of n-alkan-1-ol are -0.17%, 1.73% and 0.999, respectively. The dynamic viscosities outside temperature between 288.15 and 363.15 K may be possibly estimated by this model but accuracy may be lower.

Global correlation between surface heat fluxes and insolation in the 11-year solar cycle: The latitudinal effect

NASA Astrophysics Data System (ADS)

Volobuev, D. M.; Makarenko, N. G.

2014-12-01

Because of the small amplitude of insolation variations (1365.2-1366.6 W m-2 or 0.1%) from the 11-year solar cycle minimum to the cycle maximum and the structural complexity of the climatic dynamics, it is difficult to directly observe a solar signal in the surface temperature. The main difficulty is reduced to two factors: (1) a delay in the temperature response to external action due to thermal inertia, and (2) powerful internal fluctuations of the climatic dynamics suppressing the solar-driven component. In this work we take into account the first factor, solving the inverse problem of thermal conductivity in order to calculate the vertical heat flux from the measured temperature near the Earth's surface. The main model parameter—apparent thermal inertia—is calculated from the local seasonal extremums of temperature and albedo. We level the second factor by averaging mean annual heat fluxes in a latitudinal belt. The obtained mean heat fluxes significantly correlate with a difference between the insolation and optical depth of volcanic aerosol in the atmosphere, converted into a hindered heat flux. The calculated correlation smoothly increases with increasing latitude to 0.4-0.6, and the revealed latitudinal dependence is explained by the known effect of polar amplification.

Anomalous and non-Gaussian diffusion in Hertzian spheres

NASA Astrophysics Data System (ADS)

Ouyang, Wenze; Sun, Bin; Sun, Zhiwei; Xu, Shenghua

2018-09-01

By means of molecular dynamics simulations, we study the non-Gaussian diffusion in the fluid of Hertzian spheres. The time dependent non-Gaussian parameter, as an indicator of the dynamic heterogeneity, is increased with the increasing of temperature. When the temperature is high enough, the dynamic heterogeneity becomes very significant, and it seems counterintuitive that the maximum of non-Gaussian parameter and the position of its peak decrease monotonically with the increasing of density. By fitting the curves of self intermediate scattering function, we find that the character relaxation time τα is surprisingly not coupled with the time τmax where the non-Gaussian parameter reaches to a maximum. The intriguing features of non-Gaussian diffusion at high enough temperatures can be associated with the weakly correlated mean-field behavior of Hertzian spheres. Especially the time τmax is nearly inversely proportional to the density at extremely high temperatures.

Microscopic Theory for the Role of Attractive Forces in the Dynamics of Supercooled Liquids.

PubMed

Dell, Zachary E; Schweizer, Kenneth S

2015-11-13

We formulate a microscopic, no adjustable parameter, theory of activated relaxation in supercooled liquids directly in terms of the repulsive and attractive forces within the framework of pair correlations. Under isochoric conditions, attractive forces can nonperturbatively modify slow dynamics, but at high enough density their influence vanishes. Under isobaric conditions, attractive forces play a minor role. High temperature apparent Arrhenius behavior and density-temperature scaling are predicted. Our results are consistent with recent isochoric simulations and isobaric experiments on a deeply supercooled molecular liquid. The approach can be generalized to treat colloidal gelation and glass melting, and other soft matter slow dynamics problems.

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

NASA Astrophysics Data System (ADS)

Li, Jinshan; Cui, Jing; Qiao, Jichao; Bai, Jie; Kou, Hongchao; Wang, Jun

2015-04-01

Dynamic mechanical behavior of a Ti50Zr20Nb12Cu5Be13 bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G' and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

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

Li, Jinshan, E-mail: ljsh@nwpu.edu.cn; Cui, Jing; Bai, Jie

2015-04-21

Dynamic mechanical behavior of a Ti{sub 50}Zr{sub 20}Nb{sub 12}Cu{sub 5}Be{sub 13} bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G′ and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

Mott-Hubbard transition and Anderson localization: A generalized dynamical mean-field theory approach

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

Kuchinskii, E. Z.; Nekrasov, I. A.; Sadovskii, M. V.

The DOS, the dynamic (optical) conductivity, and the phase diagram of a strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT + {sigma} approximation). Strong correlations are taken into account by the DMFT, and disorder is taken into account via an appropriate generalization of the self-consistent theory of localization. The DMFT effective single-impurity problem is solved by a numerical renormalization group (NRG); we consider the three-dimensional system with a semielliptic DOS. The correlated metal, Mott insulator, and correlated Anderson insulator phases are identified via the evolution of the DOS and dynamicmore » conductivity, demonstrating both the Mott-Hubbard and Anderson metal-insulator transition and allowing the construction of the complete zero-temperature phase diagram of the Anderson-Hubbard model. Rather unusual is the possibility of a disorder-induced Mott insulator-to-metal transition.« less

Probing condensed matter physics with magnetometry based on nitrogen-vacancy centres in diamond

NASA Astrophysics Data System (ADS)

Casola, Francesco; van der Sar, Toeno; Yacoby, Amir

2018-01-01

The magnetic fields generated by spins and currents provide a unique window into the physics of correlated-electron materials and devices. First proposed only a decade ago, magnetometry based on the electron spin of nitrogen-vacancy (NV) defects in diamond is emerging as a platform that is excellently suited for probing condensed matter systems; it can be operated from cryogenic temperatures to above room temperature, has a dynamic range spanning from direct current to gigahertz and allows sensor-sample distances as small as a few nanometres. As such, NV magnetometry provides access to static and dynamic magnetic and electronic phenomena with nanoscale spatial resolution. Pioneering work has focused on proof-of-principle demonstrations of its nanoscale imaging resolution and magnetic field sensitivity. Now, experiments are starting to probe the correlated-electron physics of magnets and superconductors and to explore the current distributions in low-dimensional materials. In this Review, we discuss the application of NV magnetometry to the exploration of condensed matter physics, focusing on its use to study static and dynamic magnetic textures and static and dynamic current distributions.

Glass transition dynamics and boiling temperatures of molecular liquids and their isomers.

PubMed

Wang, Li-Min; Richert, Ranko

2007-03-29

The relation between a dynamic and a thermodynamic temperature, glass transition Tg and boiling point Tb, is investigated for various glass-forming liquids, with emphasis on monohydroxy alcohols. As is well known, Tb and Tg are positively correlated across a large variety of liquids. However, we found that the same quantities show a negative correlation within an isomeric series, i.e., Tb decreases with increasing Tg for different isomers of the same chemical formula. For the alcohol series, CnH2n+1OH with 3 < or = n < or = 10, a master curve of the negative Tg - Tb correlation is obtained if the temperatures are normalized to the respective values of the n-alkanols. This Tg - Tb dependence of isomeric liquids is linked to entropic effects and responsible for much of the scatter of the correlation observed for a large number of molecular organic glass-formers with 45 < Tg < 250 K. Dielectric relaxation is measured for three groups of isomers: (a) 3-methoxyl-1-butanol and 2-iso-propoxyethanol, (b) 1,4-, 1,2-, and 2,4-pentanediol, and (c) di-n- and di-iso-butyl phthalate. Two key parameters of the dynamics, fragility m and stretching exponent beta, are found to be indistinguishable within isomers of moderately different Tgs. Larger fragility differences are readily expected with pronounced structural change, but no systematic trend is observed within an isomer series. The results provide a useful tool for assessing Tg, m, and beta for marginal glass formers on the basis of their isomers.

Dynamic Frequency Shifts of Complexed Ligands: An NMR Study of D-[1- 13C,1- 2H]Glucose Complexed to the Escherichia coliPeriplasmic Glucose/Galactose Receptor

NASA Astrophysics Data System (ADS)

Gabel, Scott A.; Luck, Linda A.; Werbelow, Lawrence G.; London, Robert E.

1997-10-01

The13C multiplet structure ofD-[1-13C,1-2H]glucose complexed to theEscherichia coliperiplasmic glucose/galactose receptor has been studied as a function of temperature. Asymmetric multiplet patterns observed are shown to arise from dynamic frequency shifts. Multiplet asymmetry contributions resulting from shift anisotropy-dipolar cross correlations were found to be small, with optimal fits of the data corresponding to small, negative values of the correlation factor, χCD-CSA. Additional broadening at higher temperatures most probably results from ligand exchange between free and complexed states. Effects of internal motion are also considered theoretically, and indicate that the order parameter for the bound glucose is ≥0.9.

Observation of dynamic atom-atom correlation in liquid helium in real space

DOE PAGES

Dmowski, W.; Diallo, S. O.; Lokshin, K.; ...

2017-05-04

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Observation of dynamic atom-atom correlation in liquid helium in real space

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

Dmowski, W.; Diallo, S. O.; Lokshin, K.

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Observation of dynamic atom-atom correlation in liquid helium in real space.

PubMed

Dmowski, W; Diallo, S O; Lokshin, K; Ehlers, G; Ferré, G; Boronat, J; Egami, T

2017-05-04

Liquid 4 He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4 He atoms in the Bose-Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom-atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.

Body and brain temperature coupling: the critical role of cerebral blood flow

PubMed Central

Ackerman, Joseph J. H.; Yablonskiy, Dmitriy A.

2010-01-01

Direct measurements of deep-brain and body-core temperature were performed on rats to determine the influence of cerebral blood flow (CBF) on brain temperature regulation under static and dynamic conditions. Static changes of CBF were achieved using different anesthetics (chloral hydrate, CH; α-chloralose, αCS; and isoflurane, IF) with αCS causing larger decreases in CBF than CH and IF; dynamic changes were achieved by inducing transient hypercapnia (5% CO2 in 40% O2 and 55% N2). Initial deep-brain/body-core temperature differentials were anesthetic-type dependent with the largest differential observed with rats under αCS anesthesia (ca. 2°C). Hypercapnia induction raised rat brain temperature under all three anesthesia regimes, but by different anesthetic-dependent amounts correlated with the initial differentials—αCS anesthesia resulted in the largest brain temperature increase (0.32 ± 0.08°C), while CH and IF anesthesia lead to smaller increases (0.12 ± 0.03 and 0.16 ± 0.05°C, respectively). The characteristic temperature transition time for the hypercapnia-induced temperature increase was 2–3 min under CH and IF anesthesia and ~4 min under αCS anesthesia. We conclude that both, the deep-brain/body-core temperature differential and the characteristic temperature transition time correlate with CBF: a lower CBF promotes higher deep-brain/body-core temperature differentials and, upon hypercapnia challenge, longer characteristic transition times to increased temperatures. PMID:19277681

Body and brain temperature coupling: the critical role of cerebral blood flow.

PubMed

Zhu, Mingming; Ackerman, Joseph J H; Yablonskiy, Dmitriy A

2009-08-01

Direct measurements of deep-brain and body-core temperature were performed on rats to determine the influence of cerebral blood flow (CBF) on brain temperature regulation under static and dynamic conditions. Static changes of CBF were achieved using different anesthetics (chloral hydrate, CH; alpha-chloralose, alphaCS; and isoflurane, IF) with alphaCS causing larger decreases in CBF than CH and IF; dynamic changes were achieved by inducing transient hypercapnia (5% CO(2) in 40% O(2) and 55% N(2)). Initial deep-brain/body-core temperature differentials were anesthetic-type dependent with the largest differential observed with rats under alphaCS anesthesia (ca. 2 degrees C). Hypercapnia induction raised rat brain temperature under all three anesthesia regimes, but by different anesthetic-dependent amounts correlated with the initial differentials--alphaCS anesthesia resulted in the largest brain temperature increase (0.32 +/- 0.08 degrees C), while CH and IF anesthesia lead to smaller increases (0.12 +/- 0.03 and 0.16 +/- 0.05 degrees C, respectively). The characteristic temperature transition time for the hypercapnia-induced temperature increase was 2-3 min under CH and IF anesthesia and approximately 4 min under alphaCS anesthesia. We conclude that both, the deep-brain/body-core temperature differential and the characteristic temperature transition time correlate with CBF: a lower CBF promotes higher deep-brain/body-core temperature differentials and, upon hypercapnia challenge, longer characteristic transition times to increased temperatures.

Correlation range in a supercooled liquid via Green-Kubo expression for viscosity, local atomic stresses, and MD simulations

NASA Astrophysics Data System (ADS)

Levashov, Valentin A.; Egami, Takeshi; Morris, James R.

2009-03-01

We present a new approach to the issue of correlation range in supercooled liquids based on Green-Kubo expression for viscosity. The integrand of this expression is the average stress-stress autocorrelation function. This correlation function could be rewritten in terms of correlations among local atomic stresses at different times and distances. The features of the autocorrelation function decay with time depend on temperature and correlation range. Through this approach we can study the development of spatial correlation with time, thus directly addressing the question of dynamic heterogeneity. We performed MD simulations on a single component system of particles interacting through short range pair potential. Our results indicate that even above the crossover temperature correlations extend well beyond the nearest neighbors. Surprisingly we found that the system size effects exist even on relatively large systems. We also address the role of diffusion in decay of stress-stress correlation function.

Ground State and Finite Temperature Lanczos Methods

NASA Astrophysics Data System (ADS)

Prelovšek, P.; Bonča, J.

The present review will focus on recent development of exact- diagonalization (ED) methods that use Lanczos algorithm to transform large sparse matrices onto the tridiagonal form. We begin with a review of basic principles of the Lanczos method for computing ground-state static as well as dynamical properties. Next, generalization to finite-temperatures in the form of well established finite-temperature Lanczos method is described. The latter allows for the evaluation of temperatures T>0 static and dynamic quantities within various correlated models. Several extensions and modification of the latter method introduced more recently are analysed. In particular, the low-temperature Lanczos method and the microcanonical Lanczos method, especially applicable within the high-T regime. In order to overcome the problems of exponentially growing Hilbert spaces that prevent ED calculations on larger lattices, different approaches based on Lanczos diagonalization within the reduced basis have been developed. In this context, recently developed method based on ED within a limited functional space is reviewed. Finally, we briefly discuss the real-time evolution of correlated systems far from equilibrium, which can be simulated using the ED and Lanczos-based methods, as well as approaches based on the diagonalization in a reduced basis.

Structural analysis of graphene and h-BN: A molecular dynamics approach

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

Thomas, Siby; Ajith, K. M., E-mail: ajith@nitk.ac.in; Valsakumar, M. C.

2016-05-06

Classical molecular dynamics simulation is employed to analyze pair correlations in graphene and h-BN at various temperatures to explore the integrity of their respective structures. As the temperature increases, the height fluctuations in the out-of-plane direction of both graphene and h-BN are found to increase. The positional spread of atoms also increases with temperature. Thus the amplitude of the peak positions in the radial distribution function (RDF) decreases with temperature. It is found that FWHM of peaks in the RDF of h-BN is smaller as compared to those of graphene which implies that the structure of h-BN is more robustmore » as compared to that of graphene with respect to their respective empirical potential.« less

Hydration water dynamics in biopolymers from NMR relaxation in the rotating frame.

PubMed

Blicharska, Barbara; Peemoeller, Hartwig; Witek, Magdalena

2010-12-01

Assuming dipole-dipole interaction as the dominant relaxation mechanism of protons of water molecules adsorbed onto macromolecule (biopolymer) surfaces we have been able to model the dependences of relaxation rates on temperature and frequency. For adsorbed water molecules the correlation times are of the order of 10(-5)s, for which the dispersion region of spin-lattice relaxation rates in the rotating frame R(1)(ρ)=1/T(1)(ρ) appears over a range of easily accessible B(1) values. Measurements of T(1)(ρ) at constant temperature and different B(1) values then give the "dispersion profiles" for biopolymers. Fitting a theoretical relaxation model to these profiles allows for the estimation of correlation times. This way of obtaining the correlation time is easier and faster than approaches involving measurements of the temperature dependence of R(1)=1/T(1). The T(1)(ρ) dispersion approach, as a tool for molecular dynamics study, has been demonstrated for several hydrated biopolymer systems including crystalline cellulose, starch of different origins (potato, corn, oat, wheat), paper (modern, old) and lyophilized proteins (albumin, lysozyme). Copyright © 2010 Elsevier Inc. All rights reserved.

From elemental tellurium to Ge2Sb2Te5 melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition

NASA Astrophysics Data System (ADS)

Flores-Ruiz, H.; Micoulaut, M.

2018-01-01

We investigate the dynamic properties of Ge-Sb-Te phase change melts using first principles molecular dynamics with a special emphasis on the effect of tellurium composition on melt dynamics. From structural models and trajectories established previously [H. Flores-Ruiz et al., Phys. Rev. B 92, 134205 (2015)], we calculate the diffusion coefficients for the different species, the activation energies for diffusion, the Van Hove correlation, and the intermediate scattering functions able to substantiate the dynamics and relaxation behavior of the liquids as a function of temperature and composition that is also compared to experiment whenever possible. We find that the diffusion is mostly Arrhenius-like and that the addition of Ge/Sb atoms leads to a global decrease of the jump probability and to an increase in activated dynamics for diffusion. Relaxation behavior is analyzed and used in order to evaluate the possibility of a fragile to strong transition that is evidenced from the calculated high fragility (M = 129) of Ge2Sb2Te5 at high temperatures.

Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System

PubMed Central

Prest, E. I.; Weissbrodt, D. G.; Hammes, F.; van Loosdrecht, M. C. M.; Vrouwenvelder, J. S.

2016-01-01

Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1–3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson’s correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously undocumented seasonal dynamics in the distribution network. Moreover, high-resolution FCM data enabled prediction of bacterial cell concentrations at specific water temperatures and time of year. The study highlights the need to systematically assess temporal fluctuations in parallel to spatial dynamics for individual drinking water distribution systems. PMID:27792739

Long-Term Bacterial Dynamics in a Full-Scale Drinking Water Distribution System.

PubMed

Prest, E I; Weissbrodt, D G; Hammes, F; van Loosdrecht, M C M; Vrouwenvelder, J S

2016-01-01

Large seasonal variations in microbial drinking water quality can occur in distribution networks, but are often not taken into account when evaluating results from short-term water sampling campaigns. Temporal dynamics in bacterial community characteristics were investigated during a two-year drinking water monitoring campaign in a full-scale distribution system operating without detectable disinfectant residual. A total of 368 water samples were collected on a biweekly basis at the water treatment plant (WTP) effluent and at one fixed location in the drinking water distribution network (NET). The samples were analysed for heterotrophic plate counts (HPC), Aeromonas plate counts, adenosine-tri-phosphate (ATP) concentrations, and flow cytometric (FCM) total and intact cell counts (TCC, ICC), water temperature, pH, conductivity, total organic carbon (TOC) and assimilable organic carbon (AOC). Multivariate analysis of the large dataset was performed to explore correlative trends between microbial and environmental parameters. The WTP effluent displayed considerable seasonal variations in TCC (from 90 × 103 cells mL-1 in winter time up to 455 × 103 cells mL-1 in summer time) and in bacterial ATP concentrations (<1-3.6 ng L-1), which were congruent with water temperature variations. These fluctuations were not detected with HPC and Aeromonas counts. The water in the network was predominantly influenced by the characteristics of the WTP effluent. The increase in ICC between the WTP effluent and the network sampling location was small (34 × 103 cells mL-1 on average) compared to seasonal fluctuations in ICC in the WTP effluent. Interestingly, the extent of bacterial growth in the NET was inversely correlated to AOC concentrations in the WTP effluent (Pearson's correlation factor r = -0.35), and positively correlated with water temperature (r = 0.49). Collecting a large dataset at high frequency over a two year period enabled the characterization of previously undocumented seasonal dynamics in the distribution network. Moreover, high-resolution FCM data enabled prediction of bacterial cell concentrations at specific water temperatures and time of year. The study highlights the need to systematically assess temporal fluctuations in parallel to spatial dynamics for individual drinking water distribution systems.

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.

Photoinduced electron transfer in a room temperature ionic liquid 1-butyl-3-methylimidazolium octyl sulfate micelle: a temperature dependent study.

PubMed

Sarkar, Souravi; Mandal, Sarthak; Pramanik, Rajib; Ghatak, Chiranjib; Rao, Vishal Govind; Sarkar, Nilmoni

2011-05-19

The effect of temperature on the dynamics of photoinduced electron transfer (PET) between different coumarin dyes and N,N-dimethyl aniline in a room temperature ionic liquid 1-butyl-3-methylimidazolium octyl sulfate ([C(4)mim][C(8)SO(4)]) micelle have been investigated using steady-state and time-resolved fluorescence quenching measurements at four different temperatures: 208, 298, 308, and 318 K. The quenching rates (k(q)(TR)) of the PET process in this micellar system are found to be lower than the PET rate in sodium dodecyl sulfate and Triton-X 100 micelle and almost comparable to the dodecyl trimethyl ammonium bromide and cetyl trimethyl ammonium bromide micelle due to larger donor–acceptor separation in the micellar phase. The temperature dependent PET rates are well correlated with the Arrhenius type of correlation for all the coumarin dyes. Marcus type of inversion in PET rates has been observed at relatively lower exergonicity, and the correlation plots gradually move upward with the increase of temperature. © 2011 American Chemical Society

Stable biexcitons in two-dimensional metal-halide perovskites with strong dynamic lattice disorder

NASA Astrophysics Data System (ADS)

Thouin, Félix; Neutzner, Stefanie; Cortecchia, Daniele; Dragomir, Vlad Alexandru; Soci, Cesare; Salim, Teddy; Lam, Yeng Ming; Leonelli, Richard; Petrozza, Annamaria; Kandada, Ajay Ram Srimath; Silva, Carlos

2018-03-01

With strongly bound and stable excitons at room temperature, single-layer, two-dimensional organic-inorganic hybrid perovskites are viable semiconductors for light-emitting quantum optoelectronics applications. In such a technological context, it is imperative to comprehensively explore all the factors—chemical, electronic, and structural—that govern strong multiexciton correlations. Here, by means of two-dimensional coherent spectroscopy, we examine excitonic many-body effects in pure, single-layer (PEA) 2PbI4 (PEA = phenylethylammonium). We determine the binding energy of biexcitons—correlated two-electron, two-hole quasiparticles—to be 44 ±5 meV at room temperature. The extraordinarily high values are similar to those reported in other strongly excitonic two-dimensional materials such as transition-metal dichalcogenides. Importantly, we show that this binding energy increases by ˜25 % upon cooling to 5 K. Our work highlights the importance of multiexciton correlations in this class of technologically promising, solution-processable materials, in spite of the strong effects of lattice fluctuations and dynamic disorder.

Modeling soil thermal and carbon dynamics of a fire chronosequence in interior Alaska

USGS Publications Warehouse

Zhuang, Q.; McGuire, A.D.; O'Neill, K. P.; Harden, J.W.; Romanovsky, V.E.; Yarie, J.

2003-01-01

In this study, the dynamics of soil thermal, hydrologic, and ecosystem processes were coupled to project how the carbon budgets of boreal forests will respond to changes in atmospheric CO2, climate, and fire disturbance. The ability of the model to simulate gross primary production and ecosystem respiration was verified for a mature black spruce ecosystem in Canada, the age-dependent pattern of the simulated vegetation carbon was verified with inventory data on aboveground growth of Alaskan black spruce forests, and the model was applied to a postfire chronosequence in interior Alaska. The comparison between the simulated soil temperature and field-based estimates during the growing season (May to September) of 1997 revealed that the model was able to accurately simulate monthly temperatures at 10 cm (R > 0.93) for control and burned stands of the fire chronosequence. Similarly, the simulated and field-based estimates of soil respiration for control and burned stands were correlated (R = 0.84 and 0.74 for control and burned stands, respectively). The simulated and observed decadal to century-scale dynamics of soil temperature and carbon dynamics, which are represented by mean monthly values of these variables during the growing season, were correlated among stands (R = 0.93 and 0.71 for soil temperature at 20- and 10-cm depths, R = 0.95 and 0.91 for soil respiration and soil carbon, respectively). Sensitivity analyses indicate that along with differences in fire and climate history a number of other factors influence the response of carbon dynamics to fire disturbance. These factors include nitrogen fixation, the growth of moss, changes in the depth of the organic layer, soil drainage, and fire severity.

Dynamic hysteresis behaviors in the kinetic Ising system on triangular lattice

NASA Astrophysics Data System (ADS)

Kantar, Ersin; Ertaş, Mehmet

2018-04-01

We studied dynamic hysteresis behaviors of the spin-1 Blume-Capel (BC) model in a triangular lattice by means of the effective-field theory (EFT) with correlations and using Glauber-type stochastic dynamics. The effects of the exchange interaction (J), crystal field (D), temperature (T) and oscillating frequency (w) on the hysteresis behaviors of the BC model in a triangular lattice are investigated in detail. Results are compared with some other dynamic studies and quantitatively good agreement is found.

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

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

Dynamic Loading of Carrara Marble in a Heated State

NASA Astrophysics Data System (ADS)

Wong, Louis Ngai Yuen; Li, Zhihuan; Kang, Hyeong Min; Teh, Cee Ing

2017-06-01

Useable land is a finite space, and with a growing global population, countries have been exploring the use of underground space as a strategic resource to sustain the growth of their society and economy. However, the effects of impact loading on rocks that have been heated, and hence the integrity of the underground structure, are still not fully understood and has not been included in current design standards. Such scenarios include traffic accidents and explosions during an underground fire. This study aims to provide a better understanding of the dynamic load capacity of Carrara marble at elevated temperatures. Dynamic uniaxial compression tests are performed on Carrara marble held at various temperatures using a split-Hopkinson Pressure Bar (SHPB) setup with varying input force. A customized oven is included in the SHPB setup to allow for testing of the marble specimens in a heated state. After the loading test, a three-wave analysis is performed to obtain the dynamic stress-strain curve of the specimen under loading. The fragments of the failed specimens were also collected and dry-sieved to obtain the particle size distribution. The results reveal that the peak stress of specimens that have been heated is negatively correlated with the heating temperature. However, the energy absorbed by the specimens at peak stress at all temperatures is similar, indicating that a significant amount of energy is dissipated via plastic deformation. Generally, fragment size is also found to show a negative correlation with heating temperature and loading pressure. However, in some cases this relationship does not hold true, probably due to the occurrence of stress shadowing. Linear Elastic Fracture Mechanics has been found to be generally applicable to specimens tested at low temperatures; but at higher temperatures, Elastic-Plastic Fracture Mechanics will give a more accurate prediction. Another contribution of this study is to show that other than the peak stress of the rock failure type, the strain history experienced by the rock during impact and the post-impact fragment size distribution are also significant distinguishing features of damage caused by dynamic loading on heated rocks.

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.

Segmental and local dynamics of stacked thin films of poly(methyl methacrylate)

NASA Astrophysics Data System (ADS)

Hayashi, Tatsuhiko; Fukao, Koji

2014-02-01

The glass transition temperature and the dynamics of the α and β processes have been investigated using differential scanning calorimetry and dielectric relaxation spectroscopy during successive annealing processes above the glass transition temperature for stacked thin films of poly(methyl methacrylate) (PMMA) of various thicknesses. The glass transition temperature and the dynamics of the α process (segmental motion) of as-stacked PMMA thin films exhibit thin-film-like behavior, insofar as the glass transition temperature is depressed and the dynamics of the α process are faster than those of the bulk system. Annealing at high temperature causes the glass transition temperature to increase from the reduced value and causes the dynamics of the α process to become slower approaching those of the bulk. Contrary to the segmental motion, the relaxation time of the β process (local motion) of the stacked PMMA thin films is almost equal to that of the bulk PMMA and is unaffected by the annealing process. However, the relaxation strengths of both the α process and β process show a strong correlation between each other. The sum of the relaxation strengths remains almost unchanged, while the individual relaxation strengths change during the annealing process. The fragility index of the stacked PMMA thin films increases with annealing, which suggests that the glassy state of the stacked thin films changes from strong to fragile.

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

PubMed Central

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

2015-01-01

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. PMID:26378258

Relativistic diffusive motion in random electromagnetic fields

NASA Astrophysics Data System (ADS)

Haba, Z.

2011-08-01

We show that the relativistic dynamics in a Gaussian random electromagnetic field can be approximated by the relativistic diffusion of Schay and Dudley. Lorentz invariant dynamics in the proper time leads to the diffusion in the proper time. The dynamics in the laboratory time gives the diffusive transport equation corresponding to the Jüttner equilibrium at the inverse temperature β-1 = mc2. The diffusion constant is expressed by the field strength correlation function (Kubo's formula).

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.

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

Seasonal dynamics of the genus: Planktoniella Schutt in the estuarine waters of Indian Sundarbans.

PubMed

Sekh, Sanoyaz; Biswas, Biswajit; Mandal, Manjushree; Sarkar, Neera Sen

2016-01-01

The study highlights the dynamics and morphological characteristics of the Genus Planktoniella Schutt. The two available species P. sol (Wallich) Schutt. and P. blanda (Schmidt) Syvertsen and Hasle are important components of the phytoplankton assemblage in the estuarine system of Indian Sundarbans and also marine systems elsewhere. The sampling sites for the purpose of this study include four different spots along a riverine stretch in the estuarine region adjacent to the Tiger Reserve in the Indian Sundarbans flowing into the Bay of Bengal. Integrated phytoplankton samples were preserved for the purpose from composite water samples from each site. The water samples were analysed in field for determining pH, temperature, salinity, conductivity, TDS, turbidity and DO and subsequent to treatment and processing, the samples were microscopically analysed in the laboratory. Significant negative correlation of cell count of both species found with respect to temperature and turbidity. P. sol versus temperature (significant at α = 0.01, p = 0.001) and P. blanda versus temperature (significant at α = 0.05, p = 0.037); P. sol versus turbidity (at α = 0.05, p = 0.019) and P. blanda versus turbidity (at α = 0.05, p = 0.019). Significant positive correlation found with respect to DO and as correlation between the two species themselves. A model has been generated for each of the two species with temperature, turbidity and DO as predictor variables and the two species of Planktoniella as response variables. The influence of other dominant phytoplankton in the samples has also been considered with Pearson correlation computed for each set of species.

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

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.

Molecular dynamics of oligofluorenes: A dielectric spectroscopy investigation

NASA Astrophysics Data System (ADS)

Papadopoulos, P.; Floudas, G.; Chi, C.; Wegner, G.

2004-02-01

The molecular dynamics were investigated in a series of "defect-free" oligofluorenes up to the polymer by dielectric spectroscopy (DS). The method is very sensitive to the presence of keto "defects" that when incorporated on the backbone give rise to poor optical and electronic properties. Two dielectrically active processes were found (β and α process). The latter process (α) displays strongly temperature dependent relaxation times and temperature- and molecular weight-dependent spectral broadening associated with intramolecular correlations. The glass temperature (Tg) obeys the Fox-Flory equation and the polymer Tg is obtained by DS at 332 K. The effective dipole moment associated with the α process is 0.27±0.03 D.

Dynamics of quantum turbulence of different spectra

PubMed Central

Walmsley, Paul; Zmeev, Dmitry; Pakpour, Fatemeh; Golov, Andrei

2014-01-01

Turbulence in a superfluid in the zero-temperature limit consists of a dynamic tangle of quantized vortex filaments. Different types of turbulence are possible depending on the level of correlations in the orientation of vortex lines. We provide an overview of turbulence in superfluid 4He with a particular focus on recent experiments probing the decay of turbulence in the zero-temperature regime below 0.5 K. We describe extensive measurements of the vortex line density during the free decay of different types of turbulence: ultraquantum and quasiclassical turbulence in both stationary and rotating containers. The observed decays and the effective dissipation as a function of temperature are compared with theoretical models and numerical simulations. PMID:24704876

Stress Analyzer

NASA Technical Reports Server (NTRS)

1990-01-01

SPATE 900 Dynamic Stress Analyzer is an acronym for Stress Pattern Analysis by Thermal Emission. It detects stress-induced temperature changes in a structure and indicates the degree of stress. Ometron, Inc.'s SPATE 9000 consists of a scan unit and a data display. The scan unit contains an infrared channel focused on the test structure to collect thermal radiation, and a visual channel used to set up the scan area and interrogate the stress display. Stress data is produced by detecting minute temperature changes, down to one-thousandth of a degree Centigrade, resulting from the application to the structure of dynamic loading. The electronic data processing system correlates the temperature changes with a reference signal to determine stress level.

Correlation of doping, structure, and carrier dynamics in a single GaN nanorod

NASA Astrophysics Data System (ADS)

Zhou, Xiang; Lu, Ming-Yen; Lu, Yu-Jung; Gwo, Shangjr; Gradečak, Silvija

2013-06-01

We report the nanoscale optical investigation of a single GaN p-n junction nanorod by cathodoluminescence (CL) in a scanning transmission electron microscope. CL emission characteristic of dopant-related transitions was correlated to doping and structural defect in the nanorod, and used to determine p-n junction position and minority carrier diffusion lengths of 650 nm and 165 nm for electrons and holes, respectively. Temperature-dependent CL study reveals an activation energy of 19 meV for non-radiative recombination in Mg-doped GaN nanorods. These results directly correlate doping, structure, carrier dynamics, and optical properties of GaN nanostructure, and provide insights for device design and fabrication.

Sympatric occurrence and population dynamics of Scylla spp. in equatorial climate: Effects of rainfall, temperature and lunar phase

NASA Astrophysics Data System (ADS)

Fazhan, Hanafiah; Waiho, Khor; Darin Azri, Mohammad Farhan; Al-Hafiz, Ismail; Norfaizza, Wan Ibrahim Wan; Megat, Fadhlul Hazmi; Jasmani, Safiah; Ma, Hongyu; Ikhwanuddin, Mhd

2017-11-01

Mud crabs (Scylla spp.) are known to exist sympatrically in the wild. However, information on their population dynamics and the influence of climate parameters and lunar phase, especially along the equatorial region, are limited. Four sampling stations representing three seas (the Strait of Malacca, South China Sea and Sulu Sea) along the equator were selected. Mud crabs were collected using baited traps during spring tides from April 2012 to July 2013. All three Scylla species, S. olivacea, S. tranquebarica and S. paramamosain live in sympatry in the three seas. Scylla olivacea is the most prevalent species in the Strait of Malacca and South China Sea, whereas S. paramamosain dominates the Sulu Sea. The total crab abundance was not affected by rainfall or temperature. The abundance of S. tranquebarica in Strait of Malacca was negatively correlated with temperature and positively correlated with rainfall whereas the abundance of S. paramamosain positively correlated with temperature only at South China Sea. Scylla tranquebarica was the largest in terms of body size and it showed interchanging abundance trends with S. paramamosain. The average body size of S. paramamosain did not differ significantly with that of S. tranquebarica and S. olivacea. This decrease is most likely attributed to overfishing. Significant seasonal fluctuations in mean carapace width were detected in S. tranquebarica and S. paramamosain, but not in S. olivacea. The monthly sex ratio of all three species occasionally fluctuates above the equal sex ratio value. Lunar phase did not affect species abundance, but males and females were significantly heavier during full moon. These findings serve as a baseline of seasonal variation in crab population dynamics that are useful in mud crab fisheries and resource management.

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

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.

Estimating Cyanobacteria Community Dynamics and its Relationship with Environmental Factors

PubMed Central

Luo, Wenhuai; Chen, Huirong; Lei, Anping; Lu, Jun; Hu, Zhangli

2014-01-01

The cyanobacteria community dynamics in two eutrophic freshwater bodies (Tiegang Reservoir and Shiyan Reservoir) was studied with both a traditional microscopic counting method and a PCR-DGGE genotyping method. Results showed that cyanobacterium Phormidium tenue was the predominant species; twenty-six cyanobacteria species were identified in water samples collected from the two reservoirs, among which fourteen were identified with the morphological method and sixteen with the PCR-DGGE method. The cyanobacteria community composition analysis showed a seasonal fluctuation from July to December. The cyanobacteria population peaked in August in both reservoirs, with cell abundances of 3.78 × 108 cells L-1 and 1.92 × 108 cells L-1 in the Tiegang and Shiyan reservoirs, respectively. Canonical Correspondence Analysis (CCA) was applied to further investigate the correlation between cyanobacteria community dynamics and environmental factors. The result indicated that the cyanobacteria community dynamics was mostly correlated with pH, temperature and total nitrogen. This study demonstrated that data obtained from PCR-DGGE combined with a traditional morphological method could reflect cyanobacteria community dynamics and its correlation with environmental factors in eutrophic freshwater bodies. PMID:24448632

Molecular dynamics simulation of the polymer electrolyte poly(ethylene oxide)/LiClO(4). II. Dynamical properties.

PubMed

Siqueira, Leonardo J A; Ribeiro, Mauro C C

2006-12-07

The dynamical properties of the polymer electrolyte poly(ethylene oxide) (PEO)LiClO(4) have been investigated by molecular dynamics simulations. The effect of changing salt concentration and temperature was evaluated on several time correlation functions. Ionic displacements projected on different directions reveal anisotropy in short-time (rattling) and long-time (diffusive) dynamics of Li(+) cations. It is shown that ionic mobility is coupled to the segmental motion of the polymeric chain. Structural relaxation is probed by the intermediate scattering function F(k,t) at several wave vectors. Good agreement was found between calculated and experimental F(k,t) for pure PEO. A remarkable slowing down of polymer relaxation is observed upon addition of the salt. The ionic conductivity estimated by the Nernst-Einstein equation is approximately ten times higher than the actual conductivity calculated by the time correlation function of charge current.

Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.

PubMed

Qvist, Johan; Mattea, Carlos; Sunde, Erik P; Halle, Bertil

2012-05-28

Structural dynamics in liquid water slow down dramatically in the supercooled regime. To shed further light on the origin of this super-Arrhenius temperature dependence, we report high-precision (17)O and (2)H NMR relaxation data for H(2)O and D(2)O, respectively, down to 37 K below the equilibrium freezing point. With the aid of molecular dynamics (MD) simulations, we provide a detailed analysis of the rotational motions probed by the NMR experiments. The NMR-derived rotational correlation time τ(R) is the integral of a time correlation function (TCF) that, after a subpicosecond librational decay, can be described as a sum of two exponentials. Using a coarse-graining algorithm to map the MD trajectory on a continuous-time random walk (CTRW) in angular space, we show that the slowest TCF component can be attributed to large-angle molecular jumps. The mean jump angle is ∼48° at all temperatures and the waiting time distribution is non-exponential, implying dynamical heterogeneity. We have previously used an analogous CTRW model to analyze quasielastic neutron scattering data from supercooled water. Although the translational and rotational waiting times are of similar magnitude, most translational jumps are not synchronized with a rotational jump of the same molecule. The rotational waiting time has a stronger temperature dependence than the translation one, consistent with the strong increase of the experimentally derived product τ(R) D(T) at low temperatures. The present CTRW jump model is related to, but differs in essential ways from the extended jump model proposed by Laage and co-workers. Our analysis traces the super-Arrhenius temperature dependence of τ(R) to the rotational waiting time. We present arguments against interpreting this temperature dependence in terms of mode-coupling theory or in terms of mixture models of water structure.

Localization via exchange splitting in NaFe1-xCuxAs

NASA Astrophysics Data System (ADS)

Charnukha, Aliaksei; Yin, Zhiping; Song, Yu; Cao, Chongde; Dai, Pengcheng; Basov, Dimitri

Iron-based high-temperature superconductors have emerged as a distinct material family believed to bridge the wide gap in understanding between conventional low-temperature and unconventional high-temperature copper-based superconductors. And yet, compounds that bear close resemblance to strongly correlated superconducting cuprates have been hard to come by. Recently, copper substitution in a quintessential iron pnictide, NaFeAs, has been demonstrated to result in a semiconducting transport behavior, suggesting the possibility of a strongly correlated Mott insulating electronic state. Here we use optical spectroscopy and dynamical mean-field theory to demonstrate explicitly that the excitation spectrum of NaFe0.5Cu0.5As possesses a sizable gap below the Neel temperature and remains unchanged up to room temperature due to the persistence of short-range antiferromagnetic correlations. We show that all of the observed experimental properties can be explained remarkably well as a result of exchange splitting in the predominantly Fe- d-derived electronic band structure induced by local antiferromagnetic order. On-site repulsion, on the contrary, is insufficient to drive localization. Our results paint a fuller picture of the intermediate character of correlations in iron-pnictides.

Surface dynamics of micellar diblock copolymer films

NASA Astrophysics Data System (ADS)

Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh

2011-03-01

We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).

Predicting Crystallization of Amorphous Drugs with Terahertz Spectroscopy.

PubMed

Sibik, Juraj; Löbmann, Korbinian; Rades, Thomas; Zeitler, J Axel

2015-08-03

There is a controversy about the extent to which the primary and secondary dielectric relaxations influence the crystallization of amorphous organic compounds below the glass transition temperature. Recent studies also point to the importance of fast molecular dynamics on picosecond-to-nanosecond time scales with respect to the glass stability. In the present study we provide terahertz spectroscopy evidence on the crystallization of amorphous naproxen well below its glass transition temperature and confirm the direct role of Johari-Goldstein (JG) secondary relaxation as a facilitator of the crystallization. We determine the onset temperature Tβ above which the JG relaxation contributes to the fast molecular dynamics and analytically quantify the level of this contribution. We then show there is a strong correlation between the increase in the fast molecular dynamics and onset of crystallization in several chosen amorphous drugs. We believe that this technique has immediate applications to quantify the stability of amorphous drug materials.

Urbanization Changes the Temporal Dynamics of Nutrients and Water Chemistry

NASA Astrophysics Data System (ADS)

Steele, M.; Badgley, B.

2017-12-01

Recent studies find that urban development alters the seasonal dynamics of nutrient concentrations, where the highest concentrations of nitrogen occurred during the winter in urban watersheds, rather than the summer. However, the effects of urbanization on the seasonal concentrations of other nutrients and chemical components is unknown. Therefore, to determine how urbanization changes the seasonal dynamics, once a week we measured concentrations of dissolved organic carbon (DOC), nutrients (NO3, DON, TN, PO4), base cations (Ca, Mg, Na, K), anions (F, Cl, SO4), pH, sediment, temperature, conductivity, and dissolved oxygen (DO) of nine urban, agricultural, and minimally developed watersheds in southwest Virginia, USA. We found that urbanization disrupted the seasonal dynamics of all metrics, except DON, PO4, Ca, sediment, and DO, where some shifted to high concentrations during the winter (Cl, conductivity), highs during late winter or spring (DOC, Na), a season low (TN, SO4, NO3) or high (NH4) during the summer, or remained more constant throughout the year compared to the reference watersheds (Mg, K, pH). The complex changes in seasonal dynamics coincide with a decoupling of common correlations between constituents; for example, DO and NO3 are negatively correlated in reference watersheds (NO3 increases, DO decreases), but positively correlated in urban watersheds. These results suggest that as watersheds become more intensely developed, the influence of natural drivers like temperature and vegetation become steadily overcome by the influence of urban drivers like deicing salts and wastewater leakage, which exert increasing control of seasonal water quality and aquatic habitat.

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions.

PubMed

Liu, Jian; Miller, William H

2011-03-14

We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.

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.

Stokes-Einstein relation of the liquid metal rubidium and its relationship to changes in the microscopic dynamics with increasing temperature

NASA Astrophysics Data System (ADS)

Demmel, F.; Tani, A.

2018-06-01

For liquid rubidium the Stokes-Einstein (SE) relation is well fulfilled near the melting point with an effective hydrodynamic diameter, which agrees well with a value from structural investigations. A wealth of thermodynamic and microscopic data exists for a wide range of temperatures for liquid rubidium and hence it represents a good test bed to challenge the SE relation with rising temperature from an experimental point of view. We performed classical molecular dynamics simulations to complement the existing experimental data using a pseudopotential, which describes perfectly the structure and dynamics of liquid rubidium. The derived SE relation from combining experimental shear viscosity data with simulated diffusion coefficients reveals a weak violation at about 1.3 Tmelting≈400 K. The microscopic relaxation dynamics on nearest neighbor distances from neutron spectroscopy demonstrate distinct changes in the amplitude with rising temperature. The derived average relaxation time for density fluctuations on this length scale shows a non-Arrhenius behavior, with a slope change around 1.5 Tmelting≈450 K. Combining the simulated macroscopic self-diffusion coefficient with that microscopic average relaxation time, a distinct violation of the SE relation in the same temperature range can be demonstrated. One can conclude that the changes in the collective dynamics, a mirror of the correlated movements of the particles, are at the origin for the violation of the SE relation. The changes in the dynamics can be understood as a transition from a more viscous liquid metal to a more fluid-like liquid above the crossover temperature range of 1.3-1.5 Tmelting. The decay of the amplitude of density fluctuations in liquid aluminium, lead, and rubidium demonstrates a remarkable agreement and points to a universal thermal crossover in the dynamics of liquid metals.

Counting of fermions and spins in strongly correlated systems in and out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Braungardt, Sibylle; Rodríguez, Mirta; Sen(de), Aditi; Sen, Ujjwal; Glauber, Roy J.; Lewenstein, Maciej

2011-01-01

Atom counting theory can be used to study the role of thermal noise in quantum phase transitions and to monitor the dynamics of a quantum system. We illustrate this for a strongly correlated fermionic system, which is equivalent to an anisotropic quantum XY chain in a transverse field and can be realized with cold fermionic atoms in an optical lattice. We analyze the counting statistics across the phase diagram in the presence of thermal fluctuations and during its thermalization when the system is coupled to a heat bath. At zero temperature, the quantum phase transition is reflected in the cumulants of the counting distribution. We find that the signatures of the crossover remain visible at low temperature and are obscured with increasing thermal fluctuations. We find that the same quantities may be used to scan the dynamics during the thermalization of the system.

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.

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

Spectral functions of strongly correlated extended systems via an exact quantum embedding

NASA Astrophysics Data System (ADS)

Booth, George H.; Chan, Garnet Kin-Lic

2015-04-01

Density matrix embedding theory (DMET) [Phys. Rev. Lett. 109, 186404 (2012), 10.1103/PhysRevLett.109.186404], introduced an approach to quantum cluster embedding methods whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath states was rigorously formulated to exactly reproduce the entanglement of the ground state. The formalism provided similar physics to dynamical mean-field theory at a tiny fraction of the cost but was inherently limited by the construction of a bath designed to reproduce ground-state, static properties. Here, we generalize the concept of quantum embedding to dynamic properties and demonstrate accurate bulk spectral functions at similarly small computational cost. The proposed spectral DMET utilizes the Schmidt decomposition of a response vector, mapping the bulk dynamic correlation functions to that of a quantum impurity cluster coupled to a set of frequency-dependent bath states. The resultant spectral functions are obtained on the real-frequency axis, without bath discretization error, and allows for the construction of arbitrary dynamic correlation functions. We demonstrate the method on the one- (1D) and two-dimensional (2D) Hubbard model, where we obtain zero temperature and thermodynamic limit spectral functions, and show the trivial extension to two-particle Green's functions. This advance therefore extends the scope and applicability of DMET in condensed-matter problems as a computationally tractable route to correlated spectral functions of extended systems and provides a competitive alternative to dynamical mean-field theory for dynamic quantities.

Non-linear dielectric signatures of entropy changes in liquids subject to time dependent electric fields

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

Richert, Ranko

2016-03-21

A model of non-linear dielectric polarization is studied in which the field induced entropy change is the source of polarization dependent retardation time constants. Numerical solutions for the susceptibilities of the system are obtained for parameters that represent the dynamic and thermodynamic behavior of glycerol. The calculations for high amplitude sinusoidal fields show a significant enhancement of the steady state loss for frequencies below that of the low field loss peak. Also at relatively low frequencies, the third harmonic susceptibility spectrum shows a “hump,” i.e., a maximum, with an amplitude that increases with decreasing temperature. Both of these non-linear effectsmore » are consistent with experimental evidence. While such features have been used to conclude on a temperature dependent number of dynamically correlated particles, N{sub corr}, the present result demonstrates that the third harmonic susceptibility display a peak with an amplitude that tracks the variation of the activation energy in a model that does not involve dynamical correlations or spatial scales.« less

Strongly enhanced thermal transport in a lightly doped Mott insulator at low temperature.

PubMed

Zlatić, V; Freericks, J K

2012-12-28

We show how a lightly doped Mott insulator has hugely enhanced electronic thermal transport at low temperature. It displays universal behavior independent of the interaction strength when the carriers can be treated as nondegenerate fermions and a nonuniversal "crossover" region where the Lorenz number grows to large values, while still maintaining a large thermoelectric figure of merit. The electron dynamics are described by the Falicov-Kimball model which is solved for arbitrary large on-site correlation with a dynamical mean-field theory algorithm on a Bethe lattice. We show how these results are generic for lightly doped Mott insulators as long as the renormalized Fermi liquid scale is pushed to very low temperature and the system is not magnetically ordered.

Thermal contact through a two-temperature kinetic Ising chain

NASA Astrophysics Data System (ADS)

Bauer, M.; Cornu, F.

2018-05-01

We consider a model for thermal contact through a diathermal interface between two macroscopic bodies at different temperatures: an Ising spin chain with nearest neighbor interactions is endowed with a Glauber dynamics with different temperatures and kinetic parameters on alternating sites. The inhomogeneity of the kinetic parameter is a novelty with respect to the model of Racz and Zia (1994 Phys. Rev. E 49 139), and we exhibit its influence upon the stationary non equilibrium values of the two-spin correlations at any distance. By mapping to the dynamics of spin domain walls and using free fermion techniques, we determine the scaled generating function for the cumulants of the exchanged heat amounts per unit of time in the long time limit.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering.

PubMed

Vorberger, J; Chapman, D A

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering

NASA Astrophysics Data System (ADS)

Vorberger, J.; Chapman, D. A.

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Nanomagnetic Droplets and Implications to Orbital Ordering in La1-xSrxCoO3

NASA Astrophysics Data System (ADS)

Phelan, D.; Louca, Despina; Rosenkranz, S.; Lee, S.-H.; Qiu, Y.; Chupas, P. J.; Osborn, R.; Zheng, H.; Mitchell, J. F.; Copley, J. R. D.; Sarrao, J. L.; Moritomo, Y.

2006-01-01

Inelastic cold-neutron scattering on LaCoO3 provided evidence for a distinct low energy excitation at 0.6 meV coincident with the thermally induced magnetic transition. Coexisting strong ferromagnetic (FM) and weaker antiferromagnetic correlations that are dynamic follow the activation to the excited state, identified as the intermediate S=1 spin triplet. This is indicative of dynamical orbital ordering favoring the observed magnetic interactions. With hole doping as in La1-xSrxCoO3, the FM correlations between Co spins become static and isotropically distributed due to the formation of FM droplets. The correlation length and condensation temperature of these droplets increase rapidly with metallicity due to the double exchange mechanism.

Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4.

PubMed

Dean, M P M; Cao, Y; Liu, X; Wall, S; Zhu, D; Mankowsky, R; Thampy, V; Chen, X M; Vale, J G; Casa, D; Kim, Jungho; Said, A H; Juhas, P; Alonso-Mori, R; Glownia, J M; Robert, A; Robinson, J; Sikorski, M; Song, S; Kozina, M; Lemke, H; Patthey, L; Owada, S; Katayama, T; Yabashi, M; Tanaka, Yoshikazu; Togashi, T; Liu, J; Rayan Serrao, C; Kim, B J; Huber, L; Chang, C-L; McMorrow, D F; Först, M; Hill, J P

2016-06-01

Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity. Recently, photo-excitation has been used to induce similarly exotic states transiently. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr2IrO4. We find that the non-equilibrium state, 2 ps after the excitation, exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. The marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics.

Spatiotemporal extremes of temperature and precipitation during 1960-2015 in the Yangtze River Basin (China) and impacts on vegetation dynamics

NASA Astrophysics Data System (ADS)

Cui, Lifang; Wang, Lunche; Qu, Sai; Singh, Ramesh P.; Lai, Zhongping; Yao, Rui

2018-05-01

Recently, extreme climate variation has been studied in different parts of the world, and the present study aims to study the impacts of climate extremes on vegetation. In this study, we analyzed the spatiotemporal variations of temperature and precipitation extremes during 1960-2015 in the Yangtze River Basin (YRB) using the Mann-Kendall (MK) test with Sen's slope estimator and kriging interpolation method based on daily precipitation (P), maximum temperature (T max), and minimum temperature (T min). We also analyzed the vegetation dynamics in the YRB during 1982-2015 using Global Inventory Modeling and Mapping Studies (GIMMS) normalized difference vegetation index (NDVI) datasets and investigated the relationship between temperature and precipitation extremes and NDVI using Pearson correlation coefficients. The results showed a pronounced increase in the annual mean maximum temperature (T nav) and mean minimum temperature (T xav) at the rate of 0.23 °C/10 years and 0.15 °C/10 years, respectively, during 1960-2015. In addition, the occurrence of warm days and warm nights shows increasing trends at the rate of 1.36 days/10 years and 1.70 days/10 years, respectively, while cold days and cold nights decreased at the rate of 1.09 days/10 years and 2.69 days/10 years, respectively, during 1960-2015. The precipitation extremes, such as very wet days (R95, the 95th percentile of daily precipitation events), very wet day precipitation (R95p, the number of days with rainfall above R95), rainstorm (R50, the number of days with rainfall above 50 mm), and maximum 1-day precipitation (RX1day), all show pronounced increasing trends during 1960-2015. In general, annual mean NDVI over the whole YRB increased at the rate of 0.01/10 years during 1982-2015, with an increasing transition around 1994. Spatially, annual mean NDVI increased in the northern, eastern, and parts of southwestern YRB, while it decreased in the YRD and parts of southern YRB during 1982-2015. The correlation coefficients showed that annual mean NDVI was closely correlated with temperature extremes during 1982-2015 and 1995-2015, but no significant correlation with precipitation extremes was observed. However, the decrease in NDVI was correlated with increasing R95p and R95 during 1982-1994.

Quantitative evaluation of water bodies dynamic by means of thermal infrared and multispectral surveys on the Venetian lagoon

NASA Technical Reports Server (NTRS)

Alberotanza, L.; Lechi, G. M.

1977-01-01

Surveys employing a two channel Daedalus infrared scanner and multispectral photography were performed. The spring waning tide, the velocity of the water mass, and the types of suspended matter were among the topics studied. Temperature, salinity, sediment transport, and ebb stream velocity were recorded. The bottom topography was correlated with the dynamic characteristics of the sea surface.

Removing the barrier to the calculation of activation energies

DOE PAGES

Mesele, Oluwaseun O.; Thompson, Ward H.

2016-10-06

Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

Toward calculations of the 129Xe chemical shift in Xe@C60 at experimental conditions: relativity, correlation, and dynamics.

PubMed

Straka, Michal; Lantto, Perttu; Vaara, Juha

2008-03-27

We calculate the 129Xe chemical shift in endohedral Xe@C60 with systematic inclusion of the contributing physical effects to model the real experimental conditions. These are relativistic effects, electron correlation, the temperature-dependent dynamics, and solvent effects. The ultimate task is to obtain the right result for the right reason and to develop a physically justified methodological model for calculations and simulations of endohedral Xe fullerenes and other confined Xe systems. We use the smaller Xe...C6H6 model to calibrate density functional theory approaches against accurate correlated wave function methods. Relativistic effects as well as the coupling of relativity and electron correlation are evaluated using the leading-order Breit-Pauli perturbation theory. The dynamic effects are treated in two ways. In the first approximation, quantum dynamics of the Xe atom in a rigid cage takes advantage of the centrosymmetric potential for Xe within the thermally accessible distance range from the center of the cage. This reduces the problem of obtaining the solution of a diatomic rovibrational problem. In the second approach, first-principles classical molecular dynamics on the density functional potential energy hypersurface is used to produce the dynamical trajectory for the whole system, including the dynamic cage. Snapshots from the trajectory are used for calculations of the dynamic contribution to the absorption 129Xe chemical shift. The calculated nonrelativistic Xe shift is found to be highly sensitive to the optimized molecular structure and to the choice of the exchange-correlation functional. Relativistic and dynamic effects are significant and represent each about 10% of the nonrelativistic static shift at the minimum structure. While the role of the Xe dynamics inside of the rigid cage is negligible, the cage dynamics turns out to be responsible for most of the dynamical correction to the 129Xe shift. Solvent effects evaluated with a polarized continuum model are found to be very small.

Black sea surface temperature anomaly on 5th August 1998 and the ozone layer thickness

NASA Astrophysics Data System (ADS)

Manev, A.; Palazov, K.; Raykov, St.; Ivanov, V.

2003-04-01

BLACK SEA SURFACE TEMPERATURE ANOMALY ON 5th AUGUST 1998 AND THE OZONE LAYER THICKNESS A. Manev , K. Palazov , St. Raykov, V. Ivanov Solar Terrestrial Influences Laboratory, Bulgarian Academy of Sciences amanev@abv.bg This paper focuses on the peculiarities of the Black Sea surface temperature anomaly on 05.08.1998. Researching the daily temperature changes in a number of control fields in the course of 8-10 years, we have found hidden correlations and anomalous deviations in the sea surface temperatures on a global scale. Research proves the statistical reliability of the temperature anomaly on the entire Black Sea surface registered on 04.-05.08.1998. In the course of six days around these dates the temperatures are up to 2°C higher than the maximum temperatures in this period in the other seven years. A more detailed analysis of the dynamics of the anomaly required the investigation of five Black Sea surface characteristic zones of 75x75 km. The analysis covers the period 20 days - 10 days before and 10 days after the anomaly. Investigations aimed at interpreting the reasons for the anomalous heating of the surface waters. We have tried to analyze the correlation between sea surface temperature and the global ozone above the Black Sea by using simultaneously data from the two satellite systems NOAA and TOMS. Methods of processing and comparing the data from the two satellite systems are described. The correlation coefficients values for the five characteristic zones are very high and close, which proves that the character of the correlation ozone - sea surface temperature is the same for the entire Black Sea surface. Despite the high correlation coefficient, we have proved that causality between the two phenomena at the time of the anomaly does not exit.

Coherent band excitations in CePd 3: A comparison of neutron scattering and ab initio theory

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

Goremychkin, Eugene A.; Park, Hyowon; Osborn, Raymond

In common with many strongly correlated electron systems, intermediate valence compounds are believed to display a crossover from a high-temperature regime of incoherently fluctuating local moments to a low-temperature regime of coherent hybridized bands. In this work, we show that inelastic neutron scattering measurements of the dynamic magnetic susceptibility of CePd 3 provides a benchmark for ab initio calculations based on dynamical mean field theory. The magnetic response is strongly momentum dependent thanks to the formation of coherent f-electron bands at low temperature, with an amplitude that is strongly enhanced by local particle-hole interactions. Finally, the agreement between experiment andmore » theory shows that we have a robust first-principles understanding of the temperature dependence of f-electron coherence.« less

Local spin dynamics at low temperature in the slowly relaxing molecular chain [Dy(hfac)3{NIT(C6H4OPh)}]: A μ+ spin relaxation study

NASA Astrophysics Data System (ADS)

Arosio, Paolo; Corti, Maurizio; Mariani, Manuel; Orsini, Francesco; Bogani, Lapo; Caneschi, Andrea; Lago, Jorge; Lascialfari, Alessandro

2015-05-01

The spin dynamics of the molecular magnetic chain [Dy(hfac)3{NIT(C6H4OPh)}] were investigated by means of the Muon Spin Relaxation (μ+SR) technique. This system consists of a magnetic lattice of alternating Dy(III) ions and radical spins, and exhibits single-chain-magnet behavior. The magnetic properties of [Dy(hfac)3{NIT(C6H4OPh)}] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ+SR experiments vs. temperature in zero field and in a longitudinal applied magnetic field H = 3500 Oe. The muon asymmetry P(t) was fitted by the sum of three components, two stretched-exponential decays with fast and intermediate relaxation times, and a third slow exponential decay. The temperature dependence of the spin dynamics has been determined by analyzing the muon longitudinal relaxation rate λinterm(T), associated with the intermediate relaxing component. The experimental λinterm(T) data were fitted with a corrected phenomenological Bloembergen-Purcell-Pound law by using a distribution of thermally activated correlation times, which average to τ = τ0 exp(Δ/kBT), corresponding to a distribution of energy barriers Δ. The correlation times can be associated with the spin freezing that occurs when the system condenses in the ground state.

Associations and dynamics of Vibrionaceae in the environment, from the genus to the population level

PubMed Central

Takemura, Alison F.; Chien, Diana M.; Polz, Martin F.

2013-01-01

The Vibrionaceae, which encompasses several potential pathogens, including V. cholerae, the causative agent of cholera, and V. vulnificus, the deadliest seafood-borne pathogen, are a well-studied family of marine bacteria that thrive in diverse habitats. To elucidate the environmental conditions under which vibrios proliferate, numerous studies have examined correlations with bulk environmental variables—e.g., temperature, salinity, nitrogen, and phosphate—and association with potential host organisms. However, how meaningful these environmental associations are remains unclear because data are fragmented across studies with variable sampling and analysis methods. Here, we synthesize findings about Vibrio correlations and physical associations using a framework of increasingly fine environmental and taxonomic scales, to better understand their dynamics in the wild. We first conduct a meta-analysis to determine trends with respect to bulk water environmental variables, and find that while temperature and salinity are generally strongly predictive correlates, other parameters are inconsistent and overall patterns depend on taxonomic resolution. Based on the hypothesis that dynamics may better correlate with more narrowly defined niches, we review evidence for specific association with plants, algae, zooplankton, and animals. We find that Vibrio are attached to many organisms, though evidence for enrichment compared to the water column is often lacking. Additionally, contrary to the notion that they flourish predominantly while attached, Vibrio can have, at least temporarily, a free-living lifestyle and even engage in massive blooms. Fine-scale sampling from the water column has enabled identification of such lifestyle preferences for ecologically cohesive populations, and future efforts will benefit from similar analysis at fine genetic and environmental sampling scales to describe the conditions, habitats, and resources shaping Vibrio dynamics. PMID:24575082

Dynamical behavior of the correlation between meteorological factors

NASA Astrophysics Data System (ADS)

You, Cheol-Hwan; Chang, Ki-Ho; Lee, Jun-Ho; Kim, Kyungsik

2017-12-01

We study the temporal and spatial variation characteristics of meteorological factors (temperature, humidity, and wind velocity) at a meteorological tower located on Bosung-gun of South Korea. We employ the detrended cross-correlation analysis (DCCA) method to extract the overall tendency of the hourly variation from data of meteorological factors. The relationships between meteorological factors are identified and quantified by using DCCA coefficients. From our results, we ascertain that the DCCA coefficient between temperature and humidity at time lag m = 24 has the smallest value at the height of 10 m of the measuring tower. Particularly, the DCCA coefficient between temperature and wind speed at time lag m = 24 has the largest value at a height of 10 m of the measuring tower

Dynamic stimulation of quantum coherence in systems of lattice bosons.

PubMed

Robertson, Andrew; Galitski, Victor M; Refael, Gil

2011-04-22

Thermal fluctuations tend to destroy long-range phase correlations. Consequently, bosons in a lattice will undergo a transition from a phase-coherent superfluid as the temperature rises. Contrary to common intuition, however, we show that nonequilibrium driving can be used to reverse this thermal decoherence. This is possible because the energy distribution at equilibrium is rarely optimal for the manifestation of a given quantum property. We demonstrate this in the Bose-Hubbard model by calculating the nonequilibrium spatial correlation function with periodic driving. We show that the nonequilibrium phase boundary between coherent and incoherent states at finite bath temperatures can be made qualitatively identical to the familiar zero-temperature phase diagram, and we discuss the experimental manifestation of this phenomenon in cold atoms.

Exchange and correlation effects on plasmon dispersions and Coulomb drag in low-density electron bilayers

NASA Astrophysics Data System (ADS)

Badalyan, S. M.; Kim, C. S.; Vignale, G.; Senatore, G.

2007-03-01

We investigate the effect of exchange and correlation (XC) on the plasmon spectrum and the Coulomb drag between spatially separated low-density two-dimensional electron layers. We adopt a different approach, which employs dynamic XC kernels in the calculation of the bilayer plasmon spectra and of the plasmon-mediated drag, and static many-body local field factors in the calculation of the particle-hole contribution to the drag. The spectrum of bilayer plasmons and the drag resistivity are calculated in a broad range of temperatures taking into account both intra- and interlayer correlation effects. We observe that both plasmon modes are strongly affected by XC corrections. After the inclusion of the complex dynamic XC kernels, a decrease of the electron density induces shifts of the plasmon branches in opposite directions. This is in stark contrast with the tendency observed within random phase approximation that both optical and acoustical plasmons move away from the boundary of the particle-hole continuum with a decrease in the electron density. We find that the introduction of XC corrections results in a significant enhancement of the transresistivity and qualitative changes in its temperature dependence. In particular, the large high-temperature plasmon peak that is present in the random phase approximation is found to disappear when the XC corrections are included. Our numerical results at low temperatures are in good agreement with the results of recent experiments by Kellogg [Solid State Commun. 123, 515 (2002)].

Temperature and density anti-correlations in solar wind fluctuations

NASA Technical Reports Server (NTRS)

Zank, G. P.; Matthaeus, W. H.; Klein, L. W.

1990-01-01

Recent theoretical investigations of low Mach number flows, that describe two distinct approaches by fluids to the incompressible regime are summarized. The first includes the effects of relatively strong density and temperature fluctuations (Type I), while the second places fluctuations in mechanical pressure, density, and temperature on an equal footing (Type II). In the latter case, the relations between density and pressure are recovered, whereas the former case yields departures from incompressible behavior in that density and temperature fluctuations are predicted to be anti-correlated. It is suggested that nearly incompressible fluids can be classified as either Type I or II, and it is shown that the well-known pressure-balanced structures represent a subclass of static solutions within this classification. Two examples from Voyager data illustrate the potential for observing these distinct nearly incompressible dynamical ordering in the solar wind.

A satellite snow depth multi-year average derived from SSM/I for the high latitude regions

USGS Publications Warehouse

Biancamaria, S.; Mognard, N.M.; Boone, A.; Grippa, M.; Josberger, E.G.

2008-01-01

The hydrological cycle for high latitude regions is inherently linked with the seasonal snowpack. Thus, accurately monitoring the snow depth and the associated aerial coverage are critical issues for monitoring the global climate system. Passive microwave satellite measurements provide an optimal means to monitor the snowpack over the arctic region. While the temporal evolution of snow extent can be observed globally from microwave radiometers, the determination of the corresponding snow depth is more difficult. A dynamic algorithm that accounts for the dependence of the microwave scattering on the snow grain size has been developed to estimate snow depth from Special Sensor Microwave/Imager (SSM/I) brightness temperatures and was validated over the U.S. Great Plains and Western Siberia. The purpose of this study is to assess the dynamic algorithm performance over the entire high latitude (land) region by computing a snow depth multi-year field for the time period 1987-1995. This multi-year average is compared to the Global Soil Wetness Project-Phase2 (GSWP2) snow depth computed from several state-of-the-art land surface schemes and averaged over the same time period. The multi-year average obtained by the dynamic algorithm is in good agreement with the GSWP2 snow depth field (the correlation coefficient for January is 0.55). The static algorithm, which assumes a constant snow grain size in space and time does not correlate with the GSWP2 snow depth field (the correlation coefficient with GSWP2 data for January is - 0.03), but exhibits a very high anti-correlation with the NCEP average January air temperature field (correlation coefficient - 0.77), the deepest satellite snow pack being located in the coldest regions, where the snow grain size may be significantly larger than the average value used in the static algorithm. The dynamic algorithm performs better over Eurasia (with a correlation coefficient with GSWP2 snow depth equal to 0.65) than over North America (where the correlation coefficient decreases to 0.29). ?? 2007 Elsevier Inc. All rights reserved.

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.

Spatially-Resolved Influence of Temperature and Salinity on Stock and Recruitment Variability of Commercially Important Fishes in the North Sea

PubMed Central

Akimova, Anna; Núñez-Riboni, Ismael; Kempf, Alexander; Taylor, Marc H.

2016-01-01

Understanding of the processes affecting recruitment of commercially important fish species is one of the major challenges in fisheries science. Towards this aim, we investigated the relation between North Sea hydrography (temperature and salinity) and fish stock variables (recruitment, spawning stock biomass and pre-recruitment survival index) for 9 commercially important fishes using spatially-resolved cross-correlation analysis. We used high-resolution (0.2° × 0.2°) hydrographic data fields matching the maximal temporal extent of the fish population assessments (1948–2013). Our approach allowed for the identification of regions in the North Sea where environmental variables seem to be more influential on the fish stocks, as well as the regions of a lesser or nil influence. Our results confirmed previously demonstrated negative correlations between temperature and recruitment of cod and plaice and identified regions of the strongest correlations (German Bight for plaice and north-western North Sea for cod). We also revealed a positive correlation between herring spawning stock biomass and temperature in the Orkney-Shetland area, as well as a negative correlation between sole pre-recruitment survival index and temperature in the German Bight. A strong positive correlation between sprat stock variables and salinity in the central North Sea was also found. To our knowledge the results concerning correlations between North Sea hydrography and stocks’ dynamics of herring, sole and sprat are novel. The new information about spatial distribution of the correlation provides an additional help to identify mechanisms underlying these correlations. As an illustration of the utility of these results for fishery management, an example is provided that incorporates the identified environmental covariates in stock-recruitment models. PMID:27584155

Geothermal reservoir characterization using distributed temperature sensing at Brady Geothermal Field, Nevada

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

Patterson, Jeremy R.; Cardiff, Michael; Coleman, Thomas

Distributed temperature sensing (DTS) systems provide near real-time data collection that captures borehole spatiotemporal temperature dynamics. For this study, temperature data was collected in an observation well at an active geothermal site for a period of eight days under geothermal production conditions. Collected temperature data showcase the ability of DTS systems to detect changes to the location of the steam-water interface, visualize borehole temperature recovery — following injection of a coldwater “slug” — and identify anomalously warm and/or cool zones. The high sampling rate and spatial resolution of DTS data also shows borehole temperature dynamics that are not captured bymore » traditional pressure-temperature survey tools. Inversion of thermal recovery data using a finite-difference heat-transfer model produces a thermal-diffusivity profile that is consistent with laboratorymeasured values and correlates with identified lithologic changes within the borehole. Used alone or in conjunction with complementary data sets, DTS systems are useful tools for developing a better understanding of both reservoir rock thermal properties as well as within and near borehole fluid movement.« less

Geothermal reservoir characterization using distributed temperature sensing at Brady Geothermal Field, Nevada

DOE PAGES

Patterson, Jeremy R.; Cardiff, Michael; Coleman, Thomas; ...

2017-12-01

Distributed temperature sensing (DTS) systems provide near real-time data collection that captures borehole spatiotemporal temperature dynamics. For this study, temperature data was collected in an observation well at an active geothermal site for a period of eight days under geothermal production conditions. Collected temperature data showcase the ability of DTS systems to detect changes to the location of the steam-water interface, visualize borehole temperature recovery — following injection of a coldwater “slug” — and identify anomalously warm and/or cool zones. The high sampling rate and spatial resolution of DTS data also shows borehole temperature dynamics that are not captured bymore » traditional pressure-temperature survey tools. Inversion of thermal recovery data using a finite-difference heat-transfer model produces a thermal-diffusivity profile that is consistent with laboratorymeasured values and correlates with identified lithologic changes within the borehole. Used alone or in conjunction with complementary data sets, DTS systems are useful tools for developing a better understanding of both reservoir rock thermal properties as well as within and near borehole fluid movement.« less

Aging dynamics of quantum spin glasses of rotors

NASA Astrophysics Data System (ADS)

Kennett, Malcolm P.; Chamon, Claudio; Ye, Jinwu

2001-12-01

We study the long time dynamics of quantum spin glasses of rotors using the nonequilibrium Schwinger-Keldysh formalism. These models are known to have a quantum phase transition from a paramagnetic to a spin-glass phase, which we approach by looking at the divergence of the spin-relaxation rate at the transition point. In the aging regime, we determine the dynamical equations governing the time evolution of the spin response and correlation functions, and show that all terms in the equations that arise solely from quantum effects are irrelevant at long times under time reparametrization group (RPG) transformations. At long times, quantum effects enter only through the renormalization of the parameters in the dynamical equations for the classical counterpart of the rotor model. Consequently, quantum effects only modify the out-of-equilibrium fluctuation-dissipation relation (OEFDR), i.e. the ratio X between the temperature and the effective temperature, but not the form of the classical OEFDR.

Probing equilibrium by nonequilibrium dynamics: Aging in Co/Cr superlattices

NASA Astrophysics Data System (ADS)

Binek, Christian

2013-03-01

Magnetic aging phenomena are investigated in a structurally ordered Co/Cr superlattice through measurements of magnetization relaxation, magnetic susceptibility, and hysteresis at various temperatures above and below the onset of collective magnetic order. We take advantage of the fact that controlled growth of magnetic multilayer thin films via molecular beam epitaxy allows tailoring the intra and inter-layer exchange interaction and thus enables tuning of magnetic properties including the spin-fluctuation spectra. Tailored nanoscale periodicity in Co/Cr multilayers creates mesoscopic spatial magnetic correlations with slow relaxation dynamics when quenching the system into a nonequilibrium state. Magnetization relaxation in weakly correlated spin systems depends on the microscopic spin-flip time of about 10 ns and is therefore a fast process. The spin correlations in our Co/Cr superlattice bring the magnetization dynamics to experimentally better accessible time scales of seconds or hours. In contrast to spin-glasses, where slow dynamics due to disorder and frustration is a well-known phenomenon, we tune and increase relaxation times in ordered structures. This is achieved by increasing spin-spin correlation between mesoscopically correlated regions rather than individual atomic spins, a concept with some similarity to block spin renormalization. Magnetization transients are measured after exposing the Co/Cr heterostructure to a magnetic set field for various waiting times. Scaling analysis reveals an asymptotic power-law behavior in accordance with a full aging scenario. The temperature dependence of the relaxation exponent shows pronounced anomalies at the equilibrium phase transitions of the antiferromagnetic superstructure and the ferromagnetic to paramagnetic transition of the Co layers. The latter leaves only weak fingerprints in the equilibrium magnetic behavior but gives rise to a prominent change in nonequilibrium properties. Our findings suggest that scaling analysis of nonequilibrium data can serve as a probe for weak equilibrium phase transitions. Financial support by NRI, and NSF through EPSCoR, and MRSEC 0820521 is greatly acknowledged.

Quantum fluctuations and the closing of the Coulomb gap in a correlated insulator.

PubMed

Roy, A S; Hoekstra, A F Th; Rosenbaum, T F; Griessen, R

2002-12-30

The "switchable mirror" yttrium hydride is one of the few strongly correlated systems with a continuous Mott-Hubbard metal-insulator transition. We systematically map out the low temperature electrical transport from deep in the insulator to the quantum critical point using persistent photoconductivity as a drive parameter. Both activated hopping over a Coulomb gap and power-law quantum fluctuations must be included to describe the data. Collapse of the data onto a universal curve within a dynamical scaling framework (with corrections) requires znu=6.0+/-0.5, where nu and z are the static and dynamical critical exponents, respectively.

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.

Extrinsic regime shifts drive abrupt changes in regeneration dynamics at upper treeline in the Rocky Mountains, U.S.A.

PubMed

Elliott, Grant P

2012-07-01

Given the widespread and often dramatic influence of climate change on terrestrial ecosystems, it is increasingly common for abrupt threshold changes to occur, yet explicitly testing for climate and ecological regime shifts is lacking in climatically sensitive upper treeline ecotones. In this study, quantitative evidence based on empirical data is provided to support the key role of extrinsic, climate-induced thresholds in governing the spatial and temporal patterns of tree establishment in these high-elevation environments. Dendroecological techniques were used to reconstruct a 420-year history of regeneration dynamics within upper treeline ecotones along a latitudinal gradient (approximately 44-35 degrees N) in the Rocky Mountains. Correlation analysis was used to assess the possible influence of minimum and maximum temperature indices and cool-season (November-April) precipitation on regional age-structure data. Regime-shift analysis was used to detect thresholds in tree establishment during the entire period of record (1580-2000), temperature variables significantly Correlated with establishment during the 20th century, and cool-season precipitation. Tree establishment was significantly correlated with minimum temperature during the spring (March-May) and cool season. Regime-shift analysis identified an abrupt increase in regional tree establishment in 1950 (1950-1954 age class). Coincident with this period was a shift toward reduced cool-season precipitation. The alignment of these climate conditions apparently triggered an abrupt increase in establishment that was unprecedented during the period of record. Two main findings emerge from this research that underscore the critical role of climate in governing regeneration dynamics within upper treeline ecotones. (1) Regional climate variability is capable of exceeding bioclimatic thresholds, thereby initiating synchronous and abrupt changes in the spatial and temporal patterns of tree establishment at broad regional scales. (2) The importance of climate parameters exceeding critical threshold values and triggering a regime shift in tree establishment appears to be contingent on the alignment of favorable temperature and moisture regimes. This research suggests that threshold changes in the climate system can fundamentally alter regeneration dynamics within upper treeline ecotones and, through the use of regime-shift analysis, reveals important climate-vegetation linkages.

Onset of Cooperative Dynamics in an Equilibrium Glass-Forming Metallic Liquid

DOE PAGES

Jaiswal, Abhishek; O’Keeffe, Stephanie; Mills, Rebecca; ...

2016-01-22

Onset of cooperative dynamics has been observed in many molecular liquids, colloids, and granular materials in the metastable regime on approaching their respective glass or jamming transition points, and is considered to play a significant role in the emergence of the slow dynamics. However, the nature of such dynamical cooperativity remains elusive in multicomponent metallic liquids characterized by complex many-body interactions and high mixing entropy. Herein, we report evidence of onset of cooperative dynamics in an equilibrium glass-forming metallic liquid (LM601: Zr 51Cu 36Ni 4Al 9). This is revealed by deviation of the mean effective diffusion coefficient from its high-temperaturemore » Arrhenius behavior below T A ≈ 1300 K, i.e., a crossover from uncorrelated dynamics above T A to landscape-influenced correlated dynamics below T A. Moreover, the onset/ crossover temperature T A in such a multicomponent bulk metallic glass-forming liquid is observed at approximately twice of its calorimetric glass transition temperature (T g ≈ 697 K) and in its stable liquid phase, unlike many molecular liquids.« less

High temperature spin dynamics in linear magnetic chains, molecular rings, and segments by nuclear magnetic resonance

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

Adelnia, Fatemeh; Lascialfari, Alessandro; Dipartimento di Fisica, Università degli Studi di Pavia and INSTM, Pavia

2015-05-07

We present the room temperature proton nuclear magnetic resonance (NMR) nuclear spin-lattice relaxation rate (NSLR) results in two 1D spin chains: the Heisenberg antiferromagnetic (AFM) Eu(hfac){sub 3}NITEt and the magnetically frustrated Gd(hfac){sub 3}NITEt. The NSLR as a function of external magnetic field can be interpreted very well in terms of high temperature spin dynamics dominated by a long time persistence of the decay of the two-spin correlation function due to the conservation of the total spin value for isotropic Heisenberg chains. The high temperature spin dynamics are also investigated in Heisenberg AFM molecular rings. In both Cr{sub 8} closed ringmore » and in Cr{sub 7}Cd and Cr{sub 8}Zn open rings, i.e., model systems for a finite spin segment, an enhancement of the low frequency spectral density is found consistent with spin diffusion but the high cut-off frequency due to intermolecular anisotropic interactions prevents a detailed analysis of the spin diffusion regime.« less

An improved empirical dynamic control system model of global mean sea level rise and surface temperature change

NASA Astrophysics Data System (ADS)

Wu, Qing; Luu, Quang-Hung; Tkalich, Pavel; Chen, Ge

2018-04-01

Having great impacts on human lives, global warming and associated sea level rise are believed to be strongly linked to anthropogenic causes. Statistical approach offers a simple and yet conceptually verifiable combination of remotely connected climate variables and indices, including sea level and surface temperature. We propose an improved statistical reconstruction model based on the empirical dynamic control system by taking into account the climate variability and deriving parameters from Monte Carlo cross-validation random experiments. For the historic data from 1880 to 2001, we yielded higher correlation results compared to those from other dynamic empirical models. The averaged root mean square errors are reduced in both reconstructed fields, namely, the global mean surface temperature (by 24-37%) and the global mean sea level (by 5-25%). Our model is also more robust as it notably diminished the unstable problem associated with varying initial values. Such results suggest that the model not only enhances significantly the global mean reconstructions of temperature and sea level but also may have a potential to improve future projections.

Quantum critical dynamics for a prototype class of insulating antiferromagnets

NASA Astrophysics Data System (ADS)

Wu, Jianda; Yang, Wang; Wu, Congjun; Si, Qimiao

2018-06-01

Quantum criticality is a fundamental organizing principle for studying strongly correlated systems. Nevertheless, understanding quantum critical dynamics at nonzero temperatures is a major challenge of condensed-matter physics due to the intricate interplay between quantum and thermal fluctuations. The recent experiments with the quantum spin dimer material TlCuCl3 provide an unprecedented opportunity to test the theories of quantum criticality. We investigate the nonzero-temperature quantum critical spin dynamics by employing an effective O (N ) field theory. The on-shell mass and the damping rate of quantum critical spin excitations as functions of temperature are calculated based on the renormalized coupling strength and are in excellent agreement with experiment observations. Their T lnT dependence is predicted to be dominant at very low temperatures, which will be tested in future experiments. Our work provides confidence that quantum criticality as a theoretical framework, which is being considered in so many different contexts of condensed-matter physics and beyond, is indeed grounded in materials and experiments accurately. It is also expected to motivate further experimental investigations on the applicability of the field theory to related quantum critical systems.

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.

Immense Magnetic Response of Exciplex Light Emission due to Correlated Spin-Charge Dynamics

NASA Astrophysics Data System (ADS)

Wang, Yifei; Sahin-Tiras, Kevser; Harmon, Nicholas J.; Wohlgenannt, Markus; Flatté, Michael E.

2016-01-01

As carriers slowly move through a disordered energy landscape in organic semiconductors, tiny spatial variations in spin dynamics relieve spin blocking at transport bottlenecks or in the electron-hole recombination process that produces light. Large room-temperature magnetic-field effects (MFEs) ensue in the conductivity and luminescence. Sources of variable spin dynamics generate much larger MFEs if their spatial structure is correlated on the nanoscale with the energetic sites governing conductivity or luminescence such as in coevaporated organic blends within which the electron resides on one molecule and the hole on the other (an exciplex). Here, we show that exciplex recombination in blends exhibiting thermally activated delayed fluorescence produces MFEs in excess of 60% at room temperature. In addition, effects greater than 4000% can be achieved by tuning the device's current-voltage response curve by device conditioning. Both of these immense MFEs are the largest reported values for their device type at room temperature. Our theory traces this MFE and its unusual temperature dependence to changes in spin mixing between triplet exciplexes and light-emitting singlet exciplexes. In contrast, spin mixing of excitons is energetically suppressed, and thus spin mixing produces comparatively weaker MFEs in materials emitting light from excitons by affecting the precursor pairs. Demonstration of immense MFEs in common organic blends provides a flexible and inexpensive pathway towards magnetic functionality and field sensitivity in current organic devices without patterning the constituent materials on the nanoscale. Magnetic fields increase the power efficiency of unconditioned devices by 30% at room temperature, also showing that magnetic fields may increase the efficiency of the thermally activated delayed fluorescence process.

Immense Magnetic Response of Exciplex Light Emission due to Correlated Spin-Charge Dynamics

DOE PAGES

Wang, Yifei; Sahin-Tiras, Kevser; Harmon, Nicholas J.; ...

2016-02-05

As carriers slowly move through a disordered energy landscape in organic semiconductors, tiny spatial variations in spin dynamics relieve spin blocking at transport bottlenecks or in the electron-hole recombination process that produces light. Large room-temperature magnetic-field effects (MFEs) ensue in the conductivity and luminescence. Sources of variable spin dynamics generate much larger MFEs if their spatial structure is correlated on the nanoscale with the energetic sites governing conductivity or luminescence such as in coevaporated organic blends within which the electron resides on one molecule and the hole on the other (an exciplex). Here, we show that exciplex recombination in blendsmore » exhibiting thermally activated delayed fluorescence produces MFEs in excess of 60% at room temperature. In addition, effects greater than 4000% can be achieved by tuning the device’s current-voltage response curve by device conditioning. Both of these immense MFEs are the largest reported values for their device type at room temperature. Our theory traces this MFE and its unusual temperature dependence to changes in spin mixing between triplet exciplexes and light-emitting singlet exciplexes. In contrast, spin mixing of excitons is energetically suppressed, and thus spin mixing produces comparatively weaker MFEs in materials emitting light from excitons by affecting the precursor pairs. Demonstration of immense MFEs in common organic blends provides a flexible and inexpensive pathway towards magnetic functionality and field sensitivity in current organic devices without patterning the constituent materials on the nanoscale. In conclusion, magnetic fields increase the power efficiency of unconditioned devices by 30% at room temperature, also showing that magnetic fields may increase the efficiency of the thermally activated delayed fluorescence process.« less

Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

NASA Astrophysics Data System (ADS)

Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

2017-03-01

The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

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

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

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.

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

PubMed Central

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

2015-01-01

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

Quantifying Temperature Effects on Snow, Plant and Streamflow Dynamics in Headwater Catchments

NASA Astrophysics Data System (ADS)

Wainwright, H. M.; Sarah, T.; Siirila-Woodburn, E. R.; Newcomer, M. E.; Williams, K. H.; Hubbard, S. S.; Enquist, B. J.; Steltzer, H.; Carroll, R. W. H.

2017-12-01

Quantifying Temperature Effects on Snow, Plant and Streamflow Dynamics in Headwater Catchments Snow-dominated headwater catchments are critical for water resource throughout the world; particularly in Western US. Under climate change, temperature increases are expected to be amplified in mountainous regions. We use a data-driven approach to better understand the coupling among inter-annual variability in temperature, snow and plant community dynamics and stream discharge. We apply data mining methods (e.g., principal component analysis, random forest) to historical spatiotemporal datasets, including the SNOTEL data, Landsat-based normalized difference vegetation index (NDVI) and airborne LiDAR-based snow distribution. Although both snow distribution and NDVI are extremely heterogeneous spatially, the inter-annual variability and temporal responses are spatially consistent, providing an opportunity to quantify the effect of temperature in the catchment-scale. We demonstrate our approach in the East River Watershed of the Upper Colorado River Basin, including Rocky Mountain Biological Laboratory, where the changes in plant communities and their dynamics have been extensively documented. Results indicate that temperature - particularly spring temperature - has a significant control not only on the timing of snowmelt, plant NDVI and peak flow but also on the magnitude of peak NDVI, peak flow and annual discharge. Monthly temperature in spring explains the variability of snowmelt by the equivalent standard deviation of 3.4-4.4 days, and total discharge by 10-11%. In addition, the high correlation among June temperature, peak NDVI and annual discharge suggests a primary role of spring evapotranspiration on plant community phenology, productivity, and streamflow volume. On the other hand, summer monsoon precipitation does not contribute significantly to annual discharge, further emphasizing the importance of snowmelt. This approach is mostly based on a set of datasets typically available throughout the US, providing a powerful approach to link remote sensing techniques with long-term monitoring of temperature, snowfall, plant, and streamflow dynamics.

Nothing a Hot Bath Won't Cure: Infection Rates of Amphibian Chytrid Fungus Correlate Negatively with Water Temperature under Natural Field Settings

PubMed Central

2011-01-01

Dramatic declines and extinctions of amphibian populations throughout the world have been associated with chytridiomycosis, an infectious disease caused by the pathogenic chytrid fungus Batrachochytrium dendrobatidis (Bd). Previous studies indicated that Bd prevalence correlates with cooler temperatures in the field, and laboratory experiments have demonstrated that Bd ceases growth at temperatures above 28°C. Here we investigate how small-scale variations in water temperature correlate with Bd prevalence in the wild. We sampled 221 amphibians, including 201 lowland leopard frogs (Rana [Lithobates] yavapaiensis), from 12 sites in Arizona, USA, and tested them for Bd. Amphibians were encountered in microhabitats that exhibited a wide range of water temperatures (10–50°C), including several geothermal water sources. There was a strong inverse correlation between the water temperature in which lowland leopard frogs were captured and Bd prevalence, even after taking into account the influence of year, season, and host size. In locations where Bd was known to be present, the prevalence of Bd infections dropped from 75–100% in water <15°C, to less than 10% in water >30°C. A strong inverse correlation between Bd infection status and water temperature was also observed within sites. Our findings suggest that microhabitats where water temperatures exceed 30°C provide lowland leopard frogs with significant protection from Bd, which could have important implications for disease dynamics, as well as management applications. There must be quite a few things a hot bath won't cure, but I don't know many of them - Sylvia Plath, “The Bell Jar” (1963). PMID:22205950

Nothing a hot bath won't cure: infection rates of amphibian chytrid fungus correlate negatively with water temperature under natural field settings.

PubMed

Forrest, Matthew J; Schlaepfer, Martin A

2011-01-01

Dramatic declines and extinctions of amphibian populations throughout the world have been associated with chytridiomycosis, an infectious disease caused by the pathogenic chytrid fungus Batrachochytrium dendrobatidis (Bd). Previous studies indicated that Bd prevalence correlates with cooler temperatures in the field, and laboratory experiments have demonstrated that Bd ceases growth at temperatures above 28°C. Here we investigate how small-scale variations in water temperature correlate with Bd prevalence in the wild. We sampled 221 amphibians, including 201 lowland leopard frogs (Rana [Lithobates] yavapaiensis), from 12 sites in Arizona, USA, and tested them for Bd. Amphibians were encountered in microhabitats that exhibited a wide range of water temperatures (10-50°C), including several geothermal water sources. There was a strong inverse correlation between the water temperature in which lowland leopard frogs were captured and Bd prevalence, even after taking into account the influence of year, season, and host size. In locations where Bd was known to be present, the prevalence of Bd infections dropped from 75-100% in water <15°C, to less than 10% in water >30°C. A strong inverse correlation between Bd infection status and water temperature was also observed within sites. Our findings suggest that microhabitats where water temperatures exceed 30°C provide lowland leopard frogs with significant protection from Bd, which could have important implications for disease dynamics, as well as management applications.There must be quite a few things a hot bath won't cure, but I don't know many of them--Sylvia Plath, "The Bell Jar" (1963).

Integrated Remote Sensing and Wavelet Analyses for Screening Short-term Teleconnection Patterns in Northeast America

EPA Science Inventory

Global sea surface temperature (SST) anomalies have a demonstrable effect on vegetation dynamics and precipitation patterns throughout the continental U.S. SST variations have been correlated with greenness (vegetation densities) and precipitation via ocean-atmospheric interactio...

Dynamic infrared imaging for biological and medical applications in Boron neutron capture therapy

NASA Astrophysics Data System (ADS)

Santa Cruz, Gustavo A.; González, Sara J.; Dagrosa, Alejandra; Schwint, Amanda E.; Carpano, Marina; Trivillin, Verónica A.; Boggio, Esteban F.; Bertotti, José; Marín, Julio; Monti Hughes, Andrea; Molinari, Ana J.; Albero, Miguel

2011-05-01

Boron Neutron Capture Therapy (BNCT) is a treatment modality, currently focused on the treatment of cancer, which involves a tumor selective 10B compound and a specially tuned neutron beam to produce a lethal nuclear reaction. BNCT kills target cells with microscopic selectivity while sparing normal tissues from potentially lethal doses of radiation. In the context of the Argentine clinical and research BNCT projects at the National Atomic Energy Commission and in a strong collaboration with INVAP SE, we successfully implemented Dynamic Infrared Imaging (DIRI) in the clinical setting for the observation of cutaneous melanoma patients and included DIRI as a non invasive methodology in several research protocols involving small animals. We were able to characterize melanoma lesions in terms of temperature and temperature rate-of-recovery after applying a mild cold thermal stress, distinguishing melanoma from other skin pigmented lesions. We observed a spatial and temporal correlation between skin acute reactions after irradiation, the temperature pattern and the dose distribution. We studied temperature distribution as a function of tumor growth in mouse xenografts, observing a significant correlation between tumor temperature and drug uptake; we investigated temperature evolution in the limbs of Wistar rats for a protocol of induced rheumatoid arthritis (RA), DIRI being especially sensitive to RA induction even before the development of clinical signs and studied surface characteristics of tumors, precancerous and normal tissues in a model of oral cancer in the hamster cheek pouch.

Effective model with strong Kitaev interactions for α -RuCl3

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-04-01

We use an exact numerical diagonalization method to calculate the dynamical spin structure factors of three ab initio models and one ab initio guided model for a honeycomb-lattice magnet α -RuCl3 . We also use thermal pure quantum states to calculate the temperature dependence of the heat capacity, the nearest-neighbor spin-spin correlation function, and the static spin structure factor. From the results obtained from these four effective models, we find that, even when the magnetic order is stabilized at low temperature, the intensity at the Γ point in the dynamical spin structure factors increases with increasing nearest-neighbor spin correlation. In addition, we find that the four models fail to explain heat-capacity measurements whereas two of the four models succeed in explaining inelastic-neutron-scattering experiments. In the four models, when temperature decreases, the heat capacity shows a prominent peak at a high temperature where the nearest-neighbor spin-spin correlation function increases. However, the peak temperature in heat capacity is too low in comparison with that observed experimentally. To address these discrepancies, we propose an effective model that includes strong ferromagnetic Kitaev coupling, and we show that this model quantitatively reproduces both inelastic-neutron-scattering experiments and heat-capacity measurements. To further examine the adequacy of the proposed model, we calculate the field dependence of the polarized terahertz spectra, which reproduces the experimental results: the spin-gapped excitation survives up to an onset field where the magnetic order disappears and the response in the high-field region is almost linear. Based on these numerical results, we argue that the low-energy magnetic excitation in α -RuCl3 is mainly characterized by interactions such as off-diagonal interactions and weak Heisenberg interactions between nearest-neighbor pairs, rather than by the strong Kitaev interactions.

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.

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.

CsGOGAT Is Important in Dynamic Changes of Theanine Content in Postharvest Tea Plant Leaves under Different Temperature and Shading Spreadings.

PubMed

Liu, Zhi-Wei; Li, Hui; Wang, Wen-Li; Wu, Zhi-Jun; Cui, Xin; Zhuang, Jing

2017-11-08

We analyzed the changes of theanine content in postharvest tea leaves under high temperature (38 °C), low temperature (4 °C), and shading spreadings by using ultrahigh-performance liquid chromatography. The differentially expressed proteins (DEPs), CsFd-GOGAT and CsNADH-GOGAT, which are involved in theanine biosynthesis pathway, were identified from the corresponding proteome data. The protein-protein interactions of CsFd-GOGAT and CsNADH-GOGAT, CsTS1, or CsNiR were verified by yeast two-hybrid technology. The expression profiles of 17 genes in theanine metabolism, including CsFd-GOGAT and CsNADH-GOGAT, were analyzed by quantitative real-time polymerase chain reaction. The correlations between the dynamic changes of theanine content and expression profiles of related genes and DEPs were analyzed. This study preliminarily proved the importance of CsGOGAT in dynamic changes of theanine content in postharvest tea leaves during spreading.

Water Hydrogen-Bonding Network Structure and Dynamics at Phospholipid Multibilayer Surface: Femtosecond Mid-IR Pump-Probe Spectroscopy.

PubMed

Kundu, Achintya; Błasiak, Bartosz; Lim, Joon-Hyung; Kwak, Kyungwon; Cho, Minhaeng

2016-03-03

The water hydrogen-bonding network at a lipid bilayer surface is crucial to understanding membrane structures and its functional activities. With a phospholipid multibilayer mimicking a biological membrane, we study the temperature dependence of water hydrogen-bonding structure, distribution, and dynamics at a lipid multibilayer surface using femtosecond mid-IR pump-probe spectroscopy. We observe two distinguished vibrational lifetime components. The fast component (0.6 ps) is associated with water interacting with a phosphate part, whereas the slow component (1.9 ps) is with bulk-like choline-associated water. With increasing temperature, the vibrational lifetime of phosphate-associated water remains constant though its relative fraction dramatically increases. The OD stretch vibrational lifetime of choline-bound water slows down in a sigmoidal fashion with respect to temperature, indicating a noticeable change of the water environment upon the phase transition. The water structure and dynamics are thus shown to be in quantitative correlation with the structural change of liquid multibilayer upon the gel-to-liquid crystal phase transition.

Surface free energy and some other properties of a crystal-vapor interface: Molecular dynamics simulation of a Lennard-Jones system

NASA Astrophysics Data System (ADS)

Baidakov, V. G.; Tipeev, A. O.; Protsenko, K. R.

2017-07-01

The surface tension γ and surface energy u bar have been calculated in molecular dynamics simulation of an FCC crystal-vapor equilibrium in systems containing from 54000 to 108000 Lennard-Jones (LJ) particles with a cutoff radius of the potential rc = 6.78 d . The surface entropy s bar and the surface free energy σ along the sublimation line have been determined by the method of thermodynamic integration from the zero of temperature, where the classical entropy has been obtained from the dynamical theory of crystal lattice by data on γ (T) and u bar (T) . Calculations were made on the planes (1 0 0), (1 1 0) and (1 1 1) of an LJ crystal. The anisotropy of surface properties is considerable at low temperatures and smooths over at the approach of the triple point. At a temperature 1/3 lower than the melting temperature of the bulk phase changes are observed in the character of temperature dependences of the properties of a crystal-vapor interface, which are connected with surface premelting. The temperature of the beginning of surface premelting correlates with that at which the metastable extension of the melting line meets the spinodal of a stretched liquid.

Temperature and chain length dependence of ultrafast vibrational dynamics of thiocyanate in alkylimidazolium ionic liquids: A random walk on a rugged energy landscape.

PubMed

Brinzer, Thomas; Garrett-Roe, Sean

2017-11-21

Ultrafast two-dimensional infrared spectroscopy of a thiocyanate vibrational probe (SCN - ) was used to investigate local dynamics in alkylimidazolium bis-[trifluoromethylsulfonyl]imide ionic liquids ([Im n,1 ][Tf 2 N], n = 2, 4, 6) at temperatures from 5 to 80 °C. The rate of frequency fluctuations reported by SCN - increases with increasing temperature and decreasing alkyl chain length. Temperature-dependent correlation times scale proportionally to temperature-dependent bulk viscosities of each ionic liquid studied. A multimode Brownian oscillator model demonstrates that very low frequency (<10 cm -1 ) modes primarily drive the observed spectral diffusion and that these modes broaden and blue shift on average with increasing temperature. An Arrhenius analysis shows activation barriers for local motions around the probe between 5.5 and 6.5 kcal/mol that are very similar to those for translational diffusion of ions. [Im 6,1 ][Tf 2 N] shows an unexpected decrease in activation energy compared to [Im 4,1 ][Tf 2 N] that may be related to mesoscopically ordered polar and nonpolar domains. A model of dynamics on a rugged potential energy landscape provides a unifying description of the observed Arrhenius behavior and the Brownian oscillator model of the low frequency modes.

Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr 2IrO 4

DOE PAGES

Dean, M. P. M.; Cao, Y.; Liu, X.; ...

2016-05-09

Measuring how the magnetic correlations evolve in doped Mott insulators has greatly improved our understanding of the pseudogap, non-Fermi liquids and high-temperature superconductivity 1, 2, 3, 4. Recently, photo-excitation has been used to induce similarly exotic states transiently 5, 6, 7. However, the lack of available probes of magnetic correlations in the time domain hinders our understanding of these photo-induced states and how they could be controlled. Here, we implement magnetic resonant inelastic X-ray scattering at a free-electron laser to directly determine the magnetic dynamics after photo-doping the Mott insulator Sr 2IrO 4. We find that the non-equilibrium state, 2more » ps after the excitation, exhibits strongly suppressed long-range magnetic order, but hosts photo-carriers that induce strong, non-thermal magnetic correlations. These two-dimensional (2D) in-plane Néel correlations recover within a few picoseconds, whereas the three-dimensional (3D) long-range magnetic order restores on a fluence-dependent timescale of a few hundred picoseconds. In conclusion, the marked difference in these two timescales implies that the dimensionality of magnetic correlations is vital for our understanding of ultrafast magnetic dynamics.« less

The response of vegetation dynamics of the different alpine grassland types to temperature and precipitation on the Tibetan Plateau.

PubMed

Sun, Jian; Qin, Xiaojing; Yang, Jun

2016-01-01

The spatiotemporal variability of the Normalized Difference Vegetation Index (NDVI) of three vegetation types (alpine steppe, alpine meadow, and alpine desert steppe) across the Tibetan Plateau was analyzed from 1982 to 2013. In addition, the annual mean temperature (MAT) and annual mean precipitation (MAP) trends were quantified to define the spatiotemporal climate patterns. Meanwhile, the relationships between climate factors and NDVI were analyzed in order to understand the impact of climate change on vegetation dynamics. The results indicate that the maximum of NDVI increased by 0.3 and 0.2 % per 10 years in the entire regions of alpine steppe and alpine meadow, respectively. However, no significant change in the NDVI of the alpine desert steppe has been observed since 1982. A negative relationship between NDVI and MAT was found in all these alpine grassland types, while MAP positively impacted the vegetation dynamics of all grasslands. Also, the effects of temperature and precipitation on different vegetation types differed, and the correlation coefficient for MAP and NDVI in alpine meadow is larger than that for other vegetation types. We also explored the percentages of precipitation and temperature influence on NDVI variation, using redundancy analysis at the observation point scale. The results show that precipitation is a primary limiting factor for alpine vegetation dynamic, rather than temperature. Most importantly, the results can serve as a tool for grassland ecosystem management.

Probing α-relaxation with nuclear magnetic resonance echo decay and relaxation: a study on nitrile butadiene rubber.

PubMed

Sturniolo, Simone; Pieruccini, Marco; Corti, Maurizio; Rigamonti, Attilio

2013-01-01

One dimensional (1)H NMR measurements have been performed to probe slow molecular motions in nitrile butadiene rubber (NBR) around its calorimetric glass transition temperature Tg. The purpose is to show how software aided data analysis can extract meaningful dynamical data from these measurements. Spin-lattice relaxation time, free induction decay (FID) and magic sandwich echo (MSE) measurements have been carried out at different values of the static field, as a function of temperature. It has been evidenced how the efficiency of the MSE signal in reconstructing the original FID exhibits a sudden minimum at a given temperature, with a slight dependence from the measuring frequency. Computer simulations performed with the software SPINEVOLUTION have shown that the minimum in the efficiency reconstruction of the MSE signal corresponds to the average motional frequency taking a value around the inter-proton coupling. The FID signals have been fitted with a truncated form of a newly derived exact correlation function for the transverse magnetization of a dipolar interacting spin pair, which allows one to avoid the restriction of the stationary and Gaussian approximations. A direct estimate of the conformational dynamics on approaching the Tg is obtained, and the results are in agreement with the analysis performed via the MSE reconstruction efficiency. The occurrence of a wide distribution of correlation frequencies for the chains motion, with a Vogel-Fulcher type temperature dependence, is addressed. A route for a fruitful study of the dynamics accompanying the glass transition by a variety of NMR measurements is thus proposed. Copyright © 2013 Elsevier Inc. All rights reserved.

Quantum state resolved velocity-map imaging spectroscopy: a new tool for collision dynamics at gas/self-assembled monolayer interfaces.

PubMed

Roscioli, Joseph R; Nesbitt, David J

2011-01-01

The dynamics of HCI scattering from a room-temperature -CH3 terminated self-assembled monolayer (SAM) is probed via state-resolved spectroscopy coupled to a velocity-map imaging (VMI) apparatus. The resulting velocity maps provide new insight into the HCl scattering trajectories, revealing for the first time correlations between internal and translational degrees of freedom. Velocity maps at low J are dominated by signatures of both the incident beam (17.3(3) kcal mol(-1)) and a room-temperature trapping-desorption component (TD). At high J, however, the maps contain a large, continuous feature associated primarily with impulsive scattering (IS). Trajectories resulting from these strongly inelastic interactions are readily isolated in the map, and provide a new glimpse into purely impulsive scattering dynamics. Specifically, within the purely-IS HCI region of the velocity maps, the rotational distribution is found to be remarkably Boltzmann like, but with a temperature (472 K) significantly higher than the SAM surface (300 K). By way of contrast, the translational degree of freedom of the impulsively-scattered flux is clearly non-Boltzmann in character, with a strong propensity for in-plane scattering in the forward direction, and yet still exhibiting out-of-plane velocity distributions reasonably well characterized by a temperature of 690 K. These first data establish the prospects for a new class of experimental tools aimed at exploring energy transfer and reactive scattering events on SAMs, liquid, and metal interfaces with quantum state resolved information on correlated internal and translational distributions.

Local spin dynamics at low temperature in the slowly relaxing molecular chain [Dy(hfac)3(NIT(C6H4OPh))]: A μ{sup +} spin relaxation study

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

Arosio, Paolo, E-mail: paolo.arosio@guest.unimi.it; Orsini, Francesco; Corti, Maurizio

2015-05-07

The spin dynamics of the molecular magnetic chain [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] were investigated by means of the Muon Spin Relaxation (μ{sup +}SR) technique. This system consists of a magnetic lattice of alternating Dy(III) ions and radical spins, and exhibits single-chain-magnet behavior. The magnetic properties of [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ{sup +}SR experiments vs. temperature in zero field and in a longitudinal applied magnetic field H = 3500 Oe. The muon asymmetry P(t) was fitted by the sum of three components, twomore » stretched-exponential decays with fast and intermediate relaxation times, and a third slow exponential decay. The temperature dependence of the spin dynamics has been determined by analyzing the muon longitudinal relaxation rate λ{sub interm}(T), associated with the intermediate relaxing component. The experimental λ{sub interm}(T) data were fitted with a corrected phenomenological Bloembergen-Purcell-Pound law by using a distribution of thermally activated correlation times, which average to τ = τ{sub 0} exp(Δ/k{sub B}T), corresponding to a distribution of energy barriers Δ. The correlation times can be associated with the spin freezing that occurs when the system condenses in the ground state.« less

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

DOE PAGES

Zhang, Feng; Sun, Yang; Ye, Zhuo; ...

2015-05-06

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90Sm 10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the systemmore » originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.« less

Calibration of non-contact ultrasound as an online sensor for wood characterization: Effects of temperature, moisture, and scanning direction

NASA Astrophysics Data System (ADS)

Vun, R. Y.; Hoover, K.; Janowiak, J.; Bhardwaj, M.

2008-01-01

Numerous handheld moisture meters are available for measuring moisture levels of wood and building materials for a vast range of quality control and moisture diagnosis applications. However, many methods currently available require physical contact of a probe with the test material to operate. The contact requirement of such devices has limited applications for these purposes. There is a tremendous demand for dynamic online quality assessment of in-process materials for moisture content (MC) measurements. In this paper, a non-destructive non-contact ultrasound technology was used to evaluate the effects of increasing temperature in two MC levels and of increasing MC in lumber. The results show that the ultrasonic absolute transmittance and velocity parameters are directly correlated very well (R2≥0.87) with temperature for the two moisture levels in wood. At constant temperature, however, the velocity is inversely correlated with MC. It was also found that the distribution of MC along the length is marginally insignificant to both ultrasonic measurements. The transmittance measurement along the orthogonal thickness direction is insignificant above the fiber saturation MC; similarly, the velocity measurement is marginally insignificant. The study concludes a positive correlation and a good fit for this technology to advance into the development of an automated device for determining wood moisture levels, which will in turn be used to control the dynamics of wood drying/sterilization processes. Further calibration research is recommended to ascertain the constraints and limitations of the technology to specific wood species and dimension.

Dynamically supported geoid highs over hotspots: Observation and theory

NASA Technical Reports Server (NTRS)

Richards, M. A.; Hager, B. H.; Sleep, N. H.

1986-01-01

Hotspots are associated with long wavelength geoid highs, an association that is even stronger when the geoid highs associated with subduction zones are removed. These associations are quantified by expanding the hotspot distribution in spherical harmonics and calculating correlation coefficients as a function of harmonic degree. The hotspot distribution spectrum is essentially white, with peaks at degrees 2 and 6. It is correlated positively with the slab residual geoid for degrees 2 to 6, with low seismic velocity in the lower mantle at degree 2, and with low seismic velocity in the upper mantle at degree 6. A variety of fluid mechanical models were tested for hotspots, including lithospheric delamination and hot plumes, by calculating their predicted dynamic geoid responses and comparing them to the observations. These models include the effects of temperature dependent rheology. The preferred hotspot model, based on observations of the geoid and seismic tomography, has plumes preferentially occurring in regions of large scale background temperature highs in a mantle with substantial viscosity increase with depth, although other models are possible.

Physics of the Kitaev Model: Fractionalization, Dynamic Correlations, and Material Connections

NASA Astrophysics Data System (ADS)

Hermanns, M.; Kimchi, I.; Knolle, J.

2018-03-01

Quantum spin liquids have fascinated condensed matter physicists for decades because of their unusual properties such as spin fractionalization and long-range entanglement. Unlike conventional symmetry breaking, the topological order underlying quantum spin liquids is hard to detect experimentally. Even theoretical models are scarce for which the ground state is established to be a quantum spin liquid. The Kitaev honeycomb model and its generalizations to other tricoordinated lattices are chief counterexamples - they are exactly solvable, harbor a variety of quantum spin liquid phases, and are also relevant for certain transition metal compounds including the polymorphs of (Na,Li)2IrO3 iridates and RuCl3. In this review, we give an overview of the rich physics of the Kitaev model, including two-dimensional and three-dimensional fractionalization as well as dynamic correlations and behavior at finite temperatures. We discuss the different materials and argue how the Kitaev model physics can be relevant even though most materials show magnetic ordering at low temperatures.

Dynamics in the solar chromosphere as a function of the magnetic field topology

NASA Astrophysics Data System (ADS)

Karlsen, N.; Carlsson, M.

2002-06-01

We have looked at the coupling between the magnetic field and chromospheric dynamics. Observations with the SUMER spectrograph of the continuum radiation at 1319 Å have been correlated with simultaneous MDI magnetograms and dopplergrams in high resolution mode. We have used 7 different observing runs for our analysis, all from 1996. The absolute value of the magnetic field crossing the SUMER slit lies in the range 0-100 gauss. We observe a correlation between continuum intensity and magnetic field strength all the way to the sensitivity limit of MDI (about 2 G as 3σ in the mean value). Relative intensity fluctuations at frequencies corresponding to propagating acoustic waves (>4.5 mHz) have smaller amplitudes with increasing radiation temperature (or magnetic field strength). The absolute intensity fluctuations show an increase with increasing radiation temperature. These findings are consistent with a picture where a basic intensity level is set by a magnetic heating process even in the darkest internetwork areas with superimposed intensity variations caused by acoustic waves.

Dynamics of Isolated and Interacting Flame Structures in Strongly-Pulsed, Turbulent Jet Flames

NASA Astrophysics Data System (ADS)

Fregeau, Mathieu; Liao, Ying-Hao; Hermanson, James; Stocker, Dennis; Hegde, Uday

2007-11-01

The dynamics of the large-scale structures in strongly-pulsed, turbulent diffusion flames were studied in normal- and microgravity. Cross-correlation of temperature measurements and high-speed flame imaging were used to estimate the celerity of the flame structures. Both diagnostics indicate a marked increase in celerity with the increasing flame puff interaction as the jet off-time decreases. The celerity is also generally higher for shorter injection times, which yield more compact flame puffs. These trends are seen both for the case of fixed injection velocity as well as for the case of fixed fueling rate. The celerity correlates well with the inverse downstream distance scaled with an appropriate injection parameter, suggesting that the impact of buoyancy can be partially accounted for by the corresponding changes in the mean flame length. Differences in the values of celerity determined by the temperature and visual techniques can be attributed to nature of the evolution of the flame puffs with downstream distance.

Dynamically supported geoid highs over hotspots - Observation and theory

NASA Technical Reports Server (NTRS)

Richards, Mark A.; Hager, Bradford H.; Sleep, Norman H.

1988-01-01

Hotspots are associated with long wavelength geoid highs, an association that is even stronger when the geoid highs associated with subduction zones are removed. These associations are quantified by expanding the hotspot distribution in spherical harmonics and calculating correlation coefficients as a function of harmonic degree. The hotspot distribution spectrum is essentially white, with peaks at degrees 2 and 6. It is correlated positively with the slab residual geoid for degrees 2 to 6, with low seismic velocity in the lower mantle at degree 2, and with low seismic velocity in the upper mantle at degree 6. A variety of fluid mechanical models were tested for hotspots, including lithospheric delamination and hot plumes, by calculating their predicted dynamic geoid responses and comparing them to the observations. These models include the effects of temperature dependent rheology. The preferred hotspot model, based on observations of the geoid and seismic tomography, has plumes preferentially occurring in regions of large scale background temperature highs in a mantle with substantial viscosity increase with depth, although other models are possible.

Effect of Cultivar, Temperature, and Environmental Conditions on the Dynamic Change of Melatonin in Mulberry Fruit Development and Wine Fermentation.

PubMed

Wang, Cheng; Yin, Li-Yuan; Shi, Xue-Ying; Xiao, Hua; Kang, Kun; Liu, Xing-Yan; Zhan, Ji-Cheng; Huang, Wei-Dong

2016-04-01

High levels of melatonin have been reported in various foods but not in mulberry or its wine. This study investigated the dynamic changes of melatonin levels during mulberry fruit development and ethanol fermentation of 2 different colored mulberry cultivars ("Hongguo2ˮ Morus nigra, black and "Baiyuwangˮ Morus alba, white) at 2 fermentation temperatures (16 and 25 °C). Our results showed that the melatonin level increased in the beginning of mulberry development but decreased in the end. The MnTDC gene expression level correlated with melatonin production, which implied that TDC may be the rate-limiting enzyme of the melatonin biosynthetic process in mulberries. During mulberry fermentation, the melatonin concentration increased rapidly in the beginning and then decreased gradually. Low temperature delayed the melatonin production during fermentation. A relatively high level of melatonin was found in "Hongguo2ˮ compared with "Baiyuwangˮ during fruit development and fermentation. The variation of melatonin correlated with the ethanol production rate, suggesting that melatonin may participate in physiological regulation of Saccharomyces cerevisiae during the fermentation stage. © 2016 Institute of Food Technologists®

[Characteristics of soil respiration in Phyllostachys edulis forest in Wanmulin Natural Reserve and related affecting factors].

PubMed

Wang, Chao; Yang, Zhi-Jie; Chen, Guang-Shui; Fan, Yue-Xin; Liu, Qiang; Tian, Hao

2011-05-01

By using Li-Cor 8100 open soil carbon flux system, the dynamic changes of soil respiration rate in Phyllostachys edulis forest in Wanmulin Natural Reserve in Fujian Province of China were measured from January 2009 to December 2009, with the relationships between the dynamic changes and related affecting factors analyzed. The monthly variation of soil respiration rate in the forest presented a double peak curve, with the peaks appeared in June 2009 (6. 83 micromol x m(-2) x s(-1)) and September 2009 (5.59 micromol x m(-2) x s(-1)), and the seasonal variation of the soil respiration rate was significant, with the maximum in summer and the minimum in winter. The soil respiration rate had significant correlation with the soil temperature at depth 5 cm (P < 0.05), but no significant correlation with soil moisture (P > 0.05). The monthly variation of litter fall mass in the forest was in single peak shape, and there was a significantly positive correlation between the monthly litter fall mass and soil respiration rate (P < 0.05). Two-factor model of soil temperature and litter fall mass could explain 93.2% variation of the soil respiration rate.

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

Costigliola, Lorenzo; Schrøder, Thomas B.; Dyre, Jeppe C.

The recent theoretical prediction by Maimbourg and Kurchan [e-print http://arxiv.org/abs/1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized bymore » high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.« less

Temporal dynamic of wood formation in Pinus cembra along the alpine treeline ecotone and the effect of climate variables.

PubMed

Gruber, Andreas; Baumgartner, Daniel; Zimmermann, Jolanda; Oberhuber, Walter

2009-06-01

We determined the temporal dynamic of cambial activity and xylem development of stone pine (Pinus cembra L.) throughout the treeline ecotone. Repeated micro-sampling of the developing tree ring was carried out during the growing seasons 2006 and 2007 at the timberline (1950 m a.s.l.), treeline (2110 m a.s.l.) and within the krummholz belt (2180 m a.s.l.) and the influence of climate variables on intra-annual wood formation was determined.At the beginning of both growing seasons, highest numbers of cambial and enlarging cells were observed at the treeline. Soil temperatures at time of initiation of cambial activity were c. 1.5 °C higher at treeline (open canopy) compared to timberline (closed canopy), suggesting that a threshold root-zone temperature is involved in triggering onset of above ground stem growth.The rate of xylem cell production determined in two weekly intervals during June through August 2006-2007 was significantly correlated with air temperature (temperature sums expressed as degree-days and mean daily maximum temperature) at the timberline only. Lack of significant relationships between tracheid production and temperature variables at the treeline and within the krummholz belt support past dendroclimatological studies that more extreme environmental conditions (e.g., wind exposure, frost desiccation, late frost) increasingly control tree growth above timberline.Results of this study revealed that spatial and temporal (i.e. year-to-year) variability in timing and dynamic of wood formation of Pinus cembra is strongly influenced by local site factors within the treeline ecotone and the dynamics of seasonal temperature variation, respectively.

Molecular Rayleigh Scattering Techniques Developed for Measuring Gas Flow Velocity, Density, Temperature, and Turbulence

NASA Technical Reports Server (NTRS)

Mielke, Amy F.; Seasholtz, Richard G.; Elam, Kristie A.; Panda, Jayanta

2005-01-01

Nonintrusive optical point-wise measurement techniques utilizing the principles of molecular Rayleigh scattering have been developed at the NASA Glenn Research Center to obtain time-averaged information about gas velocity, density, temperature, and turbulence, or dynamic information about gas velocity and density in unseeded flows. These techniques enable measurements that are necessary for validating computational fluid dynamics (CFD) and computational aeroacoustic (CAA) codes. Dynamic measurements allow the calculation of power spectra for the various flow properties. This type of information is currently being used in jet noise studies, correlating sound pressure fluctuations with velocity and density fluctuations to determine noise sources in jets. These nonintrusive techniques are particularly useful in supersonic flows, where seeding the flow with particles is not an option, and where the environment is too harsh for hot-wire measurements.

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

PubMed

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

2005-02-08

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

Population Dynamics of Bulking and Foaming Bacteria in a Full-scale Wastewater Treatment Plant over Five Years.

PubMed

Jiang, Xiao-Tao; Guo, Feng; Zhang, Tong

2016-04-11

Bulking and foaming are two notorious problems in activated sludge wastewater treatment plants (WWTPs), which are mainly associated with the excessive growth of bulking and foaming bacteria (BFB). However, studies on affecting factors of BFB in full-scale WWTPs are still limited. In this study, data sets of high-throughput sequencing (HTS) of 16S V3-V4 amplicons of 58 monthly activated sludge samples from a municipal WWTP was re-analyzed to investigate the BFB dynamics and further to study the determinative factors. The population of BFB occupied 0.6~36% (averagely 8.5% ± 7.3%) of the total bacteria and showed seasonal variations with higher abundance in winter-spring than summer-autumn. Pair-wise correlation analysis and canonical correlation analysis (CCA) showed that Gordonia sp. was positively correlated with NO2-N and negatively correlated with NO3-N, and Nostocodia limicola II Tetraspharea sp. was negatively correlated with temperature and positively correlated with NH3-N in activated sludge. Bacteria species correlated with BFB could be clustered into two negatively related modules. Moreover, with intensive time series sampling, the dominant BFB could be accurately modeled with environmental interaction network, i.e. environmental parameters and biotic interactions between BFB and related bacteria, indicating that abiotic and biotic factors were both crucial to the dynamics of BFB.

Lack of evidence for meteorological effects on infradian dynamics of testosterone

NASA Astrophysics Data System (ADS)

Celec, Peter; Smreková, Lucia; Ostatníková, Daniela; Čabajová, Zlata; Hodosy, Július; Kúdela, Matúš

2009-09-01

Climatic factors are known to influence the endocrine system. Previous studies have shown that circannual seasonal variations of testosterone might be partly explained by changes in air temperature. Whether infradian variations are affected by meteorological factors is unknown. To analyze possible effects of meteorological parameters on infradian variations of salivary testosterone levels in both sexes, daily salivary testosterone levels were measured during 1 month in 14 men and 17 women. A correlation analysis between hormonal levels and selected meteorological parameters was performed. The results indicate that high testosterone levels are loosely associated with cold, sunny and dry weather in both sexes. However, only the correlations between testosterone and air temperature (men) and actual cloudiness (women) were statistically significant ( p < 0,05). Although some correlations reached the level of statistical significance, the effects of selected meteorological parameters on salivary testosterone levels remain unclear. Further longer-term studies concentrating on air temperature, cloudiness and average relative humidity in relation to the sex hormone axis are needed.

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.

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).

Environment and initial state engineered dynamics of quantum and classical correlations

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

Wang, Cheng-Zhi, E-mail: czczwang@outlook.com; Li, Chun-Xian; Guo, Yu

Based on an open exactly solvable system coupled to an environment with nontrivial spectral density, we connect the features of quantum and classical correlations with some features of the environment, initial states of the system, and the presence of initial system–environment correlations. Some interesting features not revealed before are observed by changing the structure of environment, the initial states of system, and the presence of initial system–environment correlations. The main results are as follows. (1) Quantum correlations exhibit temporary freezing and permanent freezing even at high temperature of the environment, for which the necessary and sufficient conditions are given bymore » three propositions. (2) Quantum correlations display a transition from temporary freezing to permanent freezing by changing the structure of environment. (3) Quantum correlations can be enhanced all the time, for which the condition is put forward. (4) The one-to-one dependency relationship between all kinds of dynamic behaviors of quantum correlations and the initial states of the system as well as environment structure is established. (5) In the presence of initial system–environment correlations, quantum correlations under local environment exhibit temporary multi-freezing phenomenon. While under global environment they oscillate, revive, and damp, an explanation for which is given. - Highlights: • Various interesting behaviors of quantum and classical correlations are observed in an open exactly solvable model. • The important effects of the bath structure on quantum and classical correlations are revealed. • The one-to-one correspondence between the type of dynamical behavior of quantum discord and the initial state is given. • Quantum correlations are given in the presence of initial qubits–bath correlations.« less

Shot-noise at a Fermi-edge singularity: Non-Markovian dynamics

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

Ubbelohde, N.; Maire, N.; Haug, R. J.

2013-12-04

For an InAs quantum dot we study the current shot noise at a Fermi-edge singularity in low temperature cross-correlation measurements. In the regime of the interaction effect the strong suppression of noise observed at zero magnetic field and the sequence of enhancement and suppression in magnetic field go beyond a Markovian master equation model. Qualitative and quantitative agreement can however be achieved by a generalized master equation model taking non-Markovian dynamics into account.

Thermal evolution of antiferromagnetic correlations and tetrahedral bond angles in superconducting FeTe1 -xSex

NASA Astrophysics Data System (ADS)

Xu, Zhijun; Schneeloch, J. A.; Wen, Jinsheng; Božin, E. S.; Granroth, G. E.; Winn, B. L.; Feygenson, M.; Birgeneau, R. J.; Gu, Genda; Zaliznyak, I. A.; Tranquada, J. M.; Xu, Guangyong

2016-03-01

It has recently been demonstrated that dynamical magnetic correlations measured by neutron scattering in iron chalcogenides can be described with models of short-range correlations characterized by particular choices of four-spin plaquettes, where the appropriate choice changes as the parent material is doped towards superconductivity. Here we apply such models to describe measured maps of magnetic scattering as a function of two-dimensional wave vectors obtained for optimally superconducting crystals of FeTe1 -xSex . We show that the characteristic antiferromagnetic wave vector evolves from that of the bicollinear structure found in underdoped chalcogenides (at high temperature) to that associated with the stripe structure of antiferromagnetic iron arsenides (at low temperature); these can both be described with the same local plaquette, but with different interplaquette correlations. While the magnitude of the low-energy magnetic spectral weight is substantial at all temperatures, it actually weakens somewhat at low temperature, where the charge carriers become more itinerant. The observed change in spin correlations is correlated with the dramatic drop in the electronic scattering rate and the growth of the bulk nematic response upon cooling. Finally, we also present powder neutron diffraction results for lattice parameters in FeTe1 -xSex indicating that the tetrahedral bond angle tends to increase towards the ideal value upon cooling, in agreement with the increased screening of the crystal field by more itinerant electrons and the correspondingly smaller splitting of the Fe 3 d orbitals.

Characterization of Dynamics in Complex Lyophilized Formulations: I. Comparison of Relaxation Times Measured by Isothermal Calorimetry with Data Estimated from the Width of the Glass Transition Temperature Region

PubMed Central

Chieng, Norman; Mizuno, Masayasu; Pikal, Michael

2013-01-01

The purposes of this study are to characterize the relaxation dynamics in complex freeze dried formulations and to investigate the quantitative relationship between the structural relaxation time as measured by thermal activity monitor (TAM) and that estimated from the width of the glass transition temperature (ΔTg). The latter method has advantages over TAM because it is simple and quick. As part of this objective, we evaluate the accuracy in estimating relaxation time data at higher temperatures (50°C and 60°C) from TAM data at lower temperature (40°C) and glass transition region width (ΔTg) data obtained by differential scanning calorimetry. Formulations studied here were hydroxyethyl starch (HES)-disaccharide, HES-polyol and HES-disaccharide-polyol at various ratios. We also re-examine, using TAM derived relaxation times, the correlation between protein stability (human growth hormone, hGH) and relaxation times explored in a previous report, which employed relaxation time data obtained from ΔTg. Results show that most of the freeze dried formulations exist in single amorphous phase, and structural relaxation times were successfully measured for these systems. We find a reasonably good correlation between TAM measured relaxation times and corresponding data obtained from estimates based on ΔTg, but the agreement is only qualitative. The comparison plot showed that TAM data is directly proportional to the 1/3 power of ΔTg data, after correcting for an offset. Nevertheless, the correlation between hGH stability and relaxation time remained qualitatively the same as found with using ΔTg derived relaxation data, and it was found that the modest extrapolation of TAM data to higher temperatures using ΔTg method and TAM data at 40°C resulted in quantitative agreement with TAM measurements made at 50 °C and 60 °C, provided the TAM experiment temperature is well below the Tg of the sample. PMID:23608636

Semiclassical dynamics of spin density waves

NASA Astrophysics Data System (ADS)

Chern, Gia-Wei; Barros, Kipton; Wang, Zhentao; Suwa, Hidemaro; Batista, Cristian D.

2018-01-01

We present a theoretical framework for equilibrium and nonequilibrium dynamical simulation of quantum states with spin-density-wave (SDW) order. Within a semiclassical adiabatic approximation that retains electron degrees of freedom, we demonstrate that the SDW order parameter obeys a generalized Landau-Lifshitz equation. With the aid of an enhanced kernel polynomial method, our linear-scaling quantum Landau-Lifshitz dynamics (QLLD) method enables dynamical SDW simulations with N ≃105 lattice sites. Our real-space formulation can be used to compute dynamical responses, such as the dynamical structure factor, of complex and even inhomogeneous SDW configurations at zero or finite temperatures. Applying the QLLD to study the relaxation of a noncoplanar topological SDW under the excitation of a short pulse, we further demonstrate the crucial role of spatial correlations and fluctuations in the SDW dynamics.

Submicrosecond phospholipid dynamics using a long-lived fluorescence emission anisotropy probe.

PubMed Central

Davenport, L; Targowski, P

1996-01-01

The use of the long-lived fluorescence probe coronene (mean value of tau(FL) approximately 200 ns) is described for investigating submicrosecond lipid dynamics in DPPC model bilayer systems occurring below the lipid phase transition. Time-resolved fluorescence emission anisotropy decay profiles, measures as a function of increasing temperature toward the lipid-phase transition temperature (T(C)), for coronene-labeled DPPC small unilamellar vesicles (SUVs), are best described in most cases by three rotational decay components (phi(i = 3)). We have interpreted these data using two dynamic lipid bilayer models. In the first, a compartmental model, the long correlation time (phi(N)) is assigned to immobilized coronene molecules located in "gel-like" or highly ordered lipid phases (S-->1) of the bilayer, whereas a second fast rotational time (phi(F) approximately 2-5 ns) is associated with probes residing in more "fluid-like" regions (with corresponding lower ordering, S-->0). Interests here have focused on the origins of an intermediate correlation time (50-100 ns), the associated amplitude (beta(G)) of which increases with increasing temperature. Such behavior suggests a changing rotational environment surrounding the coronene molecules, arising from fluidization of gel lipid. The observed effective correlation time (phi(EFF)) thus reflects a discrete gel-fluid lipid exchange rate (k(FG)). A refinement of the compartmental model invokes a distribution of gel-fluid exchange rates (d(S,T)) corresponding to a distribution of lipid order parameters and is based on an adapted Landau expression for describing "gated" packing fluctuations. A total of seven parameters (five thermodynamic quantities, defined by the free energy versus temperature expansion; one gating parameter (gamma) defining a cooperative "melting" requirement; one limiting diffusion rate (or frequency factor: d(infinity))) suffice to predict complete anisotropy decay curves measured for coronene at several temperatures below the phospholipid T(C). The thermodynamic quantities are associated with the particular lipid of interest (in this case DPPC) and have been determined previously from ultrasound studies, thus representing fixed constants. Hence resolved variables are r(O), temperature-dependent gate parameters (gamma), and limiting diffusion rates (d(infinity)). This alternative distribution model is attractive because it provides a general probe-independent expression for distributed lipid fluctuation-induced probe rotational rates occurring within bilayer membranes below the phospholipid phase transition on the submicrosecond time scale. PMID:8889160

Response of vegetation NDVI to climatic extremes in the arid region of Central Asia: a case study in Xinjiang, China

NASA Astrophysics Data System (ADS)

Yao, Junqiang; Chen, Yaning; Zhao, Yong; Mao, Weiyi; Xu, Xinbing; Liu, Yang; Yang, Qing

2018-02-01

Observed data showed the climatic transition from warm-dry to warm-wet in Xinjiang during the past 30 years and will probably affect vegetation dynamics. Here, we analyze the interannual change of vegetation index based on the satellite-derived normalized difference vegetation index (NDVI) with temperature and precipitation extreme over the Xinjiang, using the 8-km NDVI third-generation (NDVI3g) from the Global Inventory Modelling and Mapping Studies (GIMMS) from 1982 to 2010. Few previous studies analyzed the link between climate extremes and vegetation response. From the satellite-based results, annual NDVI significantly increased in the first two decades (1981-1998) and then decreased after 1998. We show that the NDVI decrease over the past decade may conjointly be triggered by the increases of temperature and precipitation extremes. The correlation analyses demonstrated that the trends of NDVI was close to the trend of extreme precipitation; that is, consecutive dry days (CDD) and torrential rainfall days (R24) positively correlated with NDVI during 1998-2010. For the temperature extreme, while the decreases of NDVI correlate positively with warmer mean minimum temperature ( Tnav), it correlates negatively with the number of warmest night days ( Rwn). The results suggest that the climatic extremes have possible negative effects on the ecosystem.

Correlation between dynamic wetting behavior and chemical components of thermally modified wood

NASA Astrophysics Data System (ADS)

Wang, Wang; Zhu, Yuan; Cao, Jinzhen; Sun, Wenjing

2015-01-01

In order to investigate the dynamic wetting behavior of thermally modified wood, Cathay poplar (Populus cathayana Rehd.) and Scots pine (Pinus sylvestris L.) samples were thermally modified in an oven at 160, 180, 200, 220 or 240 °C for 4 h in this study. The dynamic contact angles and droplet volumes of water droplets on modified and unmodified wood surfaces were measured by sessile drop method, and their changing rates (expression index: K value and wetting slope) calculated by wetting models were illustrated for mapping the dynamic wetting process. The surface chemical components were also measured by X-ray photoelectron spectroscopy analysis (XPS), thus the relationship between dynamic wetting behavior and chemical components of thermally modified wood were determined. The results indicated that thermal modification was capable of decreasing the dynamic wettability of wood, expressed in lowing spread and penetration speed of water droplets on wood surfaces. This change was more obvious with the increased heating temperature. The K values varied linearly with the chemical components parameter (mass loss, O/C ratio, and C1/C2 ratio), indicating a strong correlation between dynamic wetting behavior and chemical components of thermally modified wood.

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

[Soil catalase activity of main plant communities in Leymus chinensis grassland in northeast China].

PubMed

Lu, Ping; Guo, Jixun; Zhu, Li

2002-06-01

The seasonal dynamics of soil catalase activity of three different plants communities in Leymus chinensis grassland in northeast China were in a parabolas shape. The seasonal variation of Chloris virgata community was greater than those of Leymus chinensis community and Puccinellia tenuiflora community, and "seed effect" might be the main reason. The correlation between the activity of soil catalase in different soil layers and environmental factors were analyzed. The results showed that the activity of soil catalase was decreased gradually with depth of soil layer. The activity of soil catalase was closely correlated with rainfall and air temperature, and it was affected by soil temperature, soil moisture, and their interactions. The correlation between the activity and aboveground vegetation was very significant, and the growing condition of plant communities could be reflected by the activity of soil catalase.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

PubMed

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

NASA Astrophysics Data System (ADS)

Ghaani, Mohammad Reza; English, Niall J.

2018-03-01

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Molecular dynamics simulation of the ionic liquid N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide.

PubMed

Siqueira, Leonardo J A; Ribeiro, Mauro C C

2007-10-11

Thermodynamics, structure, and dynamics of an ionic liquid based on a quaternary ammonium salt with ether side chain, namely, N-ethyl-N,N-dimethyl-N-(2-methoxyethyl)ammonium bis(trifluoromethanesulfonyl)imide, MOENM2E TFSI, are investigated by molecular dynamics (MD) simulations. Average density and configurational energy of simulated MOENM2E TFSI are interpreted with models that take into account empirical ionic volumes. A throughout comparison of the equilibrium structure of MOENM2E TFSI with previous results for the more common ionic liquids based on imidazolium cations is provided. Several time correlation functions are used to reveal the microscopic dynamics of MOENM2E TFSI. Structural relaxation is discussed by the calculation of simultaneous space-time correlation functions. Temperature effects on transport coefficients (diffusion, conductivity, and viscosity) are investigated. The ratio between the actual conductivity and the estimate from ionic diffusion by the Nernst-Einstein equation indicates that correlated motion of neighboring ions in MOENM2E TFSI is similar to imidazolium ionic liquids. In line with experiment, Walden plot of conductivity and viscosity indicates that simulated MOENM2E TFSI should be classified as a poor ionic liquid.

Structure and Dynamics of Solvent Landscapes in Charge-Transfer Reactions

NASA Astrophysics Data System (ADS)

Leite, Vitor B. Pereira

The dynamics of solvent polarization plays a major role in the control of charge transfer reactions. The success of Marcus theory describing the solvent influence via a single collective quadratic polarization coordinate has been remarkable. Onuchic and Wolynes have recently proposed (J. Chem Phys 98 (3) 2218, 1993) a simple model demonstrating how a many-dimensional-complex model composed by several dipole moments (representing solvent molecules or polar groups in proteins) can be reduced under the appropriate limits into the Marcus Model. This work presents a dynamical study of the same model, which is characterized by two parameters, an average dipole-dipole interaction as a term associated with the potential energy landscape roughness. It is shown why the effective potential, obtained using a thermodynamic approach, is appropriate for the dynamics of the system. At high temperatures, the system exhibits effective diffusive one-dimensional dynamics, where the Born-Marcus limit is recovered. At low temperatures, a glassy phase appears with a slow non-self-averaging dynamics. At intermediate temperatures, the concept of equivalent diffusion paths and polarization dependence effects are discussed. This approach is extended to treat more realistic solvent models. Real solvents are discussed in terms of simple parameters described above, and an analysis of how different regimes affect the rate of charge transfer is presented. Finally, these ideas are correlated to analogous problems in other areas.

Ultrafast Dynamics in Vanadium Dioxide: Separating Spatially Segregated Mixed Phase Dynamics in the Time-domain

NASA Astrophysics Data System (ADS)

Hilton, David

2011-10-01

In correlated electronic systems, observed electronic and structural behavior results from the complex interplay between multiple, sometimes competing degrees-of- freedom. One such material used to study insulator-to-metal transitions is vanadium dioxide, which undergoes a phase transition from a monoclinic-insulating phase to a rutile-metallic phase when the sample is heated to 340 K. The major open question with this material is the relative influence of this structural phase transition (Peirels transition) and the effects of electronic correlations (Mott transition) on the observed insulator-to-metal transition. Answers to these major questions are complicated by vanadium dioxide's sensitivity to perturbations in the chemical structure in VO2. For example, related VxOy oxides with nearly a 2:1 ratio do not demonstrate the insulator-to- metal transition, while recent work has demonstrated that W:VO2 has demonstrated a tunable transition temperature controllable with tungsten doping. All of these preexisting results suggest that the observed electronic properties are exquisitely sensitive to the sample disorder. Using ultrafast spectroscopic techniques, it is now possible to impulsively excite this transition and investigate the photoinduced counterpart to this thermal phase transition in a strongly nonequilibrium regime. I will discuss our recent results studying the terahertz-frequency conductivity dynamics of this photoinduced phase transition in the poorly understood near threshold temperature range. We find a dramatic softening of the transition near the critical temperature, which results primarily from the mixed phase coexistence near the transition temperature. To directly study this mixed phase behavior, we directly study the nucleation and growth rates of the metallic phase in the parent insulator using non-degenerate optical pump-probe spectroscopy. These experiments measure, in the time- domain, the coexistent phase separation in VO2 (spatially separated insulator and metal islands) and, more importantly, their dynamic evolution in response to optical excitation.

Precursor dynamics in the ferroelectric phase transition of barium titanate single crystals studied by Brillouin light scattering

NASA Astrophysics Data System (ADS)

Ko, Jae-Hyeon; Kim, Tae Hyun; Roleder, K.; Rytz, D.; Kojima, Seiji

2011-09-01

The acoustic anomalies and precursor dynamics of high-quality barium titanate single crystals were investigated by Brillouin light scattering and the birefringence measurements in the paraelectric phase above the cubic-to-tetragonal ferroelectric phase transition temperature (Tc). Two elastic stiffness coefficients C11 and C44, the related sound velocities, and their absorption coefficients were determined from Tc to 400∘C for the first time. The longitudinal acoustic (LA) mode showed a substantial softening over a wide temperature range above Tc which was accompanied by a remarkable increase in the acoustic damping as well as growth of central peaks. The broad central peak (CP) exhibited a two-mode and one-mode behavior in the paraelectric and ferroelectric phase, respectively, which was consistent with recent far-infrared reflectivity measurements and first-principle-based calculations [Ponomareva , Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.77.012102 77, 012102 (2008)]. The acoustic anomalies and CP behavior were correlated with the anomalous birefringence, piezoelectric effect, and the deviation of the Curie-Weiss law observed from the same crystal. This strongly indicates similarity between the dynamics of polar clusters in typical ferroelectrics and the dynamics of polar nanoregions in relaxors, consistent with recent acoustic emission measurements [Dul’kin , Appl. Phys. Lett.APPLAB0003-695110.1063/1.3464968 97, 032903 (2010)]. The relaxation times estimated from the central peak and the LA mode anomalies exhibited similar temperature dependences with comparable orders of magnitude, indicating that the polarization fluctuations due to the precursor polar clusters couples to the LA mode through density fluctuations. All these anomalies share common microscopic origin, correlated Ti off-centered motions forming polar clusters having local symmetry breaking in the paraelectric phase. The existence of the polar clusters were directly evidenced by the temperature evolution of the precise birefringence map. The narrow central peak within ±5 GHz proposed before was not confirmed to exist in the present study.

Mechanism of non-appearance of hiatus in Tibetan Plateau.

PubMed

Ma, Jieru; Guan, Xiaodan; Guo, Ruixia; Gan, Zewen; Xie, Yongkun

2017-06-30

In the recent decade, hiatus is the hottest issue in the community of climate change. As the area of great importance, the Tibetan Plateau (TP), however, did not appear to have any warming stoppage in the hiatus period. In fact, the TP showed a continuous warming in the recent decade. To explore why the TP did not show hiatus, we divide the surface air temperature into dynamically-induced temperature (DIT) and radiatively-forced temperature (RFT) by applying the dynamical adjustment method. Our results show that DIT displayed a relatively uniform warming background in the TP, with no obvious correlations with dynamic factors. Meanwhile, as the major contribution to warming, the RFT effect over the TP played the dominant role. The warming role is illustrated using the temperature change between perturbed and control simulation responses to CO 2 or black carbon (BC) forcing via Community Earth System Model (CESM). It shows that an obvious warming in the TP is induced by the CO 2 warming effect, and BC exhibits an amplifying effect on the warming. Therefore, the continuous warming in the TP was a result of uniform DIT warming over a large scale and enhanced RFT warming at a regional scale.

Some Correlations between Plate Shatter and Fracture Toughness.

DTIC Science & Technology

1987-02-01

temperatures. In this manner, any test for plate cracking should be akin to a Charpy test, where a series of notched test bars are broken over a...cracking under ballistic impact. The PSTT test is analogous to the transition temperature in a Charpy impact test, or to the nil ductility transition (NDT...210 C to -730 C. Standard Charpy specimens were machined from the plates and subsequently precracked in fatigue to about 2.5 mm and dynamically tested

Dependency of outbreaks distribution from insects - defoliators' seasonal development

Treesearch

Valentina Meshkova

2003-01-01

Analysis of data on the population dynamics of foliage browsing insects in time and space was conducted in the Ukraine. For each of the main species, correlation indices were calculated between outbreak characteristics (mean and specific foci area, outbreak probability), weather elements (air temperature, precipitation), indices (hydrothermal coefficient, winter...

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

Jevicki, Antal; Suzuki, Kenta

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

Vortex dynamics in two-dimensional Josephson junction arrays

NASA Astrophysics Data System (ADS)

Ashrafuzzaman, Md.; Capezzali, Massimiliano; Beck, Hans

2003-08-01

The dynamic response of two-dimensional Josephson junction arrays close to, but above the Berezinskii-Kosterlitz-Thouless (BKT) transition temperature is described in terms of the vortex dielectric function ɛ(ω) and the flux noise spectrum Sφ(ω). They are calculated by considering both the contributions of free vortices interacting through a screened Coulomb potential and the pair motion of vortices that are closer to each other than the BKT correlation length. This procedure allows us to understand various anomalous features in ɛ(ω) and in Sφ(ω) that have been observed both experimentally and in dynamic simulations.

Thermal emergence of laser-induced spin dynamics for a Ni4 cluster

NASA Astrophysics Data System (ADS)

Sold, S.; Lefkidis, G.; Kamble, B.; Berakdar, J.; Hübner, W.

2018-05-01

We investigate the thermodynamic behavior of laser-induced spin dynamics of a perfect and a distorted Ni4 square in combination with an external thermal bath, by using the Lindblad-superoperator formalism. The energies of the planar molecules are determined with highly correlated ab initio quantum-chemistry calculations. When the distorted structure couples to the thermal bath a unique spin dynamics, i.e., a spin flip, emerges, due to the interplay of optically and thermally induced electronic transitions. The charge and spin relaxation times in dependence on the coupling strength and the bath temperature are determined and compared.

Dynamic magnetoelectric effect in ferromagnet/superconductor tunnel junctions.

PubMed

Trif, Mircea; Tserkovnyak, Yaroslav

2013-08-23

We study the magnetization dynamics in a ferromagnet/insulator/superconductor tunnel junction and the associated buildup of the electrical polarization. We show that for an open circuit, the induced voltage varies strongly and nonmonotonically with the precessional frequency, and can be enhanced significantly by the superconducting correlations. For frequencies much smaller or much larger than the superconducting gap, the voltage drops to zero, while when these two energy scales are comparable, the voltage is peaked at a value determined by the driving frequency. We comment on the potential utilization of the effect for the low-temperature spatially resolved spectroscopy of magnetic dynamics.

The Response of Human Thermal Sensation and Its Prediction to Temperature Step-Change (Cool-Neutral-Cool)

PubMed Central

Du, Xiuyuan; Li, Baizhan; Liu, Hong; Yang, Dong; Yu, Wei; Liao, Jianke; Huang, Zhichao; Xia, Kechao

2014-01-01

This paper reports on studies of the effect of temperature step-change (between a cool and a neutral environment) on human thermal sensation and skin temperature. Experiments with three temperature conditions were carried out in a climate chamber during the period in winter. Twelve subjects participated in the experiments simulating moving inside and outside of rooms or cabins with air conditioning. Skin temperatures and thermal sensation were recorded. Results showed overshoot and asymmetry of TSV due to the step-change. Skin temperature changed immediately when subjects entered a new environment. When moving into a neutral environment from cool, dynamic thermal sensation was in the thermal comfort zone and overshoot was not obvious. Air-conditioning in a transitional area should be considered to limit temperature difference to not more than 5°C to decrease the unacceptability of temperature step-change. The linear relationship between thermal sensation and skin temperature or gradient of skin temperature does not apply in a step-change environment. There is a significant linear correlation between TSV and Qloss in the transient environment. Heat loss from the human skin surface can be used to predict dynamic thermal sensation instead of the heat transfer of the whole human body. PMID:25136808

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

An Alternate Method for Estimating Dynamic Height from XBT Profiles Using Empirical Vertical Modes

NASA Technical Reports Server (NTRS)

Lagerloef, Gary S. E.

1994-01-01

A technique is presented that applies modal decomposition to estimate dynamic height (0-450 db) from Expendable BathyThermograph (XBT) temperature profiles. Salinity-Temperature-Depth (STD) data are used to establish empirical relationships between vertically integrated temperature profiles and empirical dynamic height modes. These are then applied to XBT data to estimate dynamic height. A standard error of 0.028 dynamic meters is obtained for the waters of the Gulf of Alaska- an ocean region subject to substantial freshwater buoyancy forcing and with a T-S relationship that has considerable scatter. The residual error is a substantial improvement relative to the conventional T-S correlation technique when applied to this region. Systematic errors between estimated and true dynamic height were evaluated. The 20-year-long time series at Ocean Station P (50 deg N, 145 deg W) indicated weak variations in the error interannually, but not seasonally. There were no evident systematic alongshore variations in the error in the ocean boundary current regime near the perimeter of the Alaska gyre. The results prove satisfactory for the purpose of this work, which is to generate dynamic height from XBT data for coanalysis with satellite altimeter data, given that the altimeter height precision is likewise on the order of 2-3 cm. While the technique has not been applied to other ocean regions where the T-S relation has less scatter, it is suggested that it could provide some improvement over previously applied methods, as well.

Dynamics and unfolding pathway of chimeric azurin variants: insights from molecular dynamics simulation.

PubMed

Evoli, Stefania; Guzzi, Rita; Rizzuti, Bruno

2013-10-01

The spectroscopic, thermal, and functional properties of blue copper proteins can be modulated by mutations in the metal binding loop. Molecular dynamics simulation was used to compare the conformational properties of azurin and two chimeric variants, which were obtained by inserting into the azurin scaffold the copper binding loop of amicyanin and plastocyanin, respectively. Simulations at room temperature show that the proteins retain their overall structure and exhibit concerted motions among specific inner regions, as revealed by principal component analysis. Molecular dynamics at high temperature indicates that the first events in the unfolding pathway are structurally similar in the three proteins and unfolding starts from the region of the α-helix that is far from the metal binding loop. The results provide details of the denaturation process that are consistent with experimental data and in close agreement with other computational approaches, suggesting a distinct mechanism of unfolding of azurin and its chimeric variants. Moreover, differences observed in the dynamics of specific regions in the three proteins correlate with their thermal behavior, contributing to the determination of the basic factors that influence the stability.

Low Dose X-Ray Speckle Visibility Spectroscopy Reveals Nanoscale Dynamics in Radiation Sensitive Ionic Liquids

NASA Astrophysics Data System (ADS)

Verwohlt, Jan; Reiser, Mario; Randolph, Lisa; Matic, Aleksandar; Medina, Luis Aguilera; Madsen, Anders; Sprung, Michael; Zozulya, Alexey; Gutt, Christian

2018-04-01

X-ray radiation damage provides a serious bottleneck for investigating microsecond to second dynamics on nanometer length scales employing x-ray photon correlation spectroscopy. This limitation hinders the investigation of real time dynamics in most soft matter and biological materials which can tolerate only x-ray doses of kGy and below. Here, we show that this bottleneck can be overcome by low dose x-ray speckle visibility spectroscopy. Employing x-ray doses of 22-438 kGy and analyzing the sparse speckle pattern of count rates as low as 6.7 ×10-3 per pixel, we follow the slow nanoscale dynamics of an ionic liquid (IL) at the glass transition. At the prepeak of nanoscale order in the IL, we observe complex dynamics upon approaching the glass transition temperature TG with a freezing in of the alpha relaxation and a multitude of millisecond local relaxations existing well below TG . We identify this fast relaxation as being responsible for the increasing development of nanoscale order observed in ILs at temperatures below TG .

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.

Quantum correlation of high dimensional system in a dephasing environment

NASA Astrophysics Data System (ADS)

Ji, Yinghua; Ke, Qiang; Hu, Juju

2018-05-01

For a high dimensional spin-S system embedded in a dephasing environment, we theoretically analyze the time evolutions of quantum correlation and entanglement via Frobenius norm and negativity. The quantum correlation dynamics can be considered as a function of the decoherence parameters, including the ratio between the system oscillator frequency ω0 and the reservoir cutoff frequency ωc , and the different environment temperature. It is shown that the quantum correlation can not only measure nonclassical correlation of the considered system, but also perform a better robustness against the dissipation. In addition, the decoherence presents the non-Markovian features and the quantum correlation freeze phenomenon. The former is much weaker than that in the sub-Ohmic or Ohmic thermal reservoir environment.

Pathways for diffusion in the potential energy landscape of the network glass former SiO2

NASA Astrophysics Data System (ADS)

Niblett, S. P.; Biedermann, M.; Wales, D. J.; de Souza, V. K.

2017-10-01

We study the dynamical behaviour of a computer model for viscous silica, the archetypal strong glass former, and compare its diffusion mechanism with earlier studies of a fragile binary Lennard-Jones liquid. Three different methods of analysis are employed. First, the temperature and time scale dependence of the diffusion constant is analysed. Negative correlation of particle displacements influences transport properties in silica as well as in fragile liquids. We suggest that the difference between Arrhenius and super-Arrhenius diffusive behaviour results from competition between the correlation time scale and the caging time scale. Second, we analyse the dynamics using a geometrical definition of cage-breaking transitions that was proposed previously for fragile glass formers. We find that this definition accurately captures the bond rearrangement mechanisms that control transport in open network liquids, and reproduces the diffusion constants accurately at low temperatures. As the same method is applicable to both strong and fragile glass formers, we can compare correlation time scales in these two types of systems. We compare the time spent in chains of correlated cage breaks with the characteristic caging time and find that correlations in the fragile binary Lennard-Jones system persist for an order of magnitude longer than those in the strong silica system. We investigate the origin of the correlation behaviour by sampling the potential energy landscape for silica and comparing it with the binary Lennard-Jones model. We find no qualitative difference between the landscapes, but several metrics suggest that the landscape of the fragile liquid is rougher and more frustrated. Metabasins in silica are smaller than those in binary Lennard-Jones and contain fewer high-barrier processes. This difference probably leads to the observed separation of correlation and caging time scales.

Multicomponent diffusion in molten salt NaF-ZrF4: Dynamical correlations and Maxwell-Stefan diffusivities

NASA Astrophysics Data System (ADS)

Baig, Mohammad Saad; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

2016-05-01

NaF-ZrF4 is used as a waste incinerator and as a coolant in Generation IV reactors.Structural and dynamical properties of molten NaF-ZrF4 system were studied along with Onsagercoefficients and Maxwell-Stefan (MS) Diffusivities applying Green-Kubo formalism and molecular dynamics (MD) simulations. The zirconium ions are found to be 8 fold coordinated with fluoride ions for all temperatures and concentrations. All the diffusive flux correlations show back-scattering. Even though the MS diffusivities are expected to depend very lightly on the composition because of decoupling of thermodynamic factor, the diffusivity ĐNa-F shows interesting behavior with the increase in concentration of ZrF4. This is because of network formation in NaF-ZrF4. Positive entropy constraints have been plotted to authenticate negative diffusivities observed.

Two-dimensional electronic spectroscopy signatures of the glass transition

DOE PAGES

Lewis, K. L. .. M.; Myers, J. A.; Fuller, F.; ...

2010-01-01

Two-dimensional electronic spectroscopy is a sensitive probe of solvation dynamics. Using a pump–probe geometry with a pulse shaper [ Optics Express 15 (2007), 16681-16689; Optics Express 16 (2008), 17420-17428], we present temperature dependent 2D spectra of laser dyes dissolved in glass-forming solvents. At low waiting times, the system has not yet relaxed, resulting in a spectrum that is elongated along the diagonal. At longer times, the system loses its memory of the initial excitation frequency, and the 2D spectrum rounds out. As the temperature is lowered, the time scale of this relaxation grows, and the elongation persists for longer waitingmore » times. This can be measured in the ratio of the diagonal width to the anti-diagonal width; the behavior of this ratio is representative of the frequency–frequency correlation function [ Optics Letters 31 (2006), 3354–3356]. Near the glass transition temperature, the relaxation behavior changes. Understanding this change is important for interpreting temperature-dependent dynamics of biological systems.« less

Polaron hopping in olivine phosphates studied by nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Tracy, Sally June

Valence fluctuations of Fe2+ and Fe3+ were studied in a solid solution of LixFePO4 by nuclear resonant forward scattering of synchrotron x rays while the sample was heated in a diamond-anvil pressure cell. The spectra acquired at different temperatures and pressures were analyzed for the frequencies of valence changes using the Blume-Tjon model of a system with a fluctuating Hamiltonian. These frequencies were analyzed to obtain activation energies and an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an anomalously large activation volume. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons, and Li+ ions that alter the dynamics of both. In a parallel study of NaxFePO4, the interplay between sodium ordering and electron mobility was investigated using a combination of synchrotron x-ray diffraction and nuclear resonant scattering. Conventional Mossbauer spectra were collected while the sample was heated in a resistive furnace. An analysis of the temperature evolution of the spectral shapes was used to identify the onset of fast electron hopping and determine the polaron hopping rate. Synchrotron x-ray diffraction measurements were carried out in the same temperature range. Reitveld analysis of the diffraction patterns was used to determine the temperature of sodium redistribution on the lattice. The diffraction analysis also provides new information about the phase stability of the system. The temperature evolution of the iron site occupancies from the Mossbauer measurements, combined with the synchrotron diffraction results give strong evidence for a relationship between the onset of fast electron dynamics and the redistribution of sodium in the lattice. Measurements of activation barriers for polaron hopping gave fundamental insights about the correlation between electronic carriers and mobile ions. This work established that polaron-ion interactions can alter the local dynamics of electron and ion transport. These types of coupled processes may be common in many materials used for battery electrodes, and new details concerning the influence of polaron-ion interactions on the charge dynamics are relevant to optimizing their electrochemical performance.

Temporal dynamic of wood formation in Pinus cembra along the alpine treeline ecotone and the effect of climate variables

PubMed Central

Gruber, Andreas; Baumgartner, Daniel; Zimmermann, Jolanda; Oberhuber, Walter

2011-01-01

We determined the temporal dynamic of cambial activity and xylem development of stone pine (Pinus cembra L.) throughout the treeline ecotone. Repeated micro-sampling of the developing tree ring was carried out during the growing seasons 2006 and 2007 at the timberline (1950 m a.s.l.), treeline (2110 m a.s.l.) and within the krummholz belt (2180 m a.s.l.) and the influence of climate variables on intra-annual wood formation was determined. At the beginning of both growing seasons, highest numbers of cambial and enlarging cells were observed at the treeline. Soil temperatures at time of initiation of cambial activity were c. 1.5 °C higher at treeline (open canopy) compared to timberline (closed canopy), suggesting that a threshold root-zone temperature is involved in triggering onset of above ground stem growth. The rate of xylem cell production determined in two weekly intervals during June through August 2006-2007 was significantly correlated with air temperature (temperature sums expressed as degree-days and mean daily maximum temperature) at the timberline only. Lack of significant relationships between tracheid production and temperature variables at the treeline and within the krummholz belt support past dendroclimatological studies that more extreme environmental conditions (e.g., wind exposure, frost desiccation, late frost) increasingly control tree growth above timberline. Results of this study revealed that spatial and temporal (i.e. year-to-year) variability in timing and dynamic of wood formation of Pinus cembra is strongly influenced by local site factors within the treeline ecotone and the dynamics of seasonal temperature variation, respectively. PMID:21509148

Dynamics of soil available phosphorus and its impact factors under simulated climate change in typical farmland of Taihu Lake region, China.

PubMed

Yu, Kaihao; Chen, Xiaomin; Pan, Genxing; Zhang, Xuhui; Chen, Can

2016-02-01

Global climate change affects the availability of soil nutrients, thereby influencing crop productivity. This research was conducted to investigate the effects of elevated CO2, elevated temperature, and the interaction of the elevated CO2 and temperature on the soil available phosphorus (P) of a paddy-wheat rotation in the Taihu Lake region, China. Winter wheat (Triticum aestivum L.) was cultivated during the study period from 2011 to 2014 at two CO2 levels (350 μL•L(-1) ambient and 500 μL•L(-1) elevated by 150 μL•L(-1)) and two temperatures (ambient and 2 °C above the ambient). Soil available P content increased at the first season and decreased at the last season during the three wheat growing seasons. Soil available P content showed seasonal variation, whereas dynamic changes were not significant within each growing season. Soil available P content had no obvious trends under different treatments. But for the elevated temperature, CO2, and their combination treatments, soil available P content decreased in a long time period. During the period of wheat ripening stage, significant positive correlations were found between soil available P content and saturated hydraulic conductivity (Ks) and organic matter, but significant negative correlations with soil clay content and pH value; the correlation coefficients were 0.9400 (p < 0.01), 0.9942 (p < 0.01), -0.9383 (p < 0.01), and -0.6403 (p < 0.05), respectively. Therefore, Ks, organic matter, soil clay, and pH were the major impact factors on soil available P content. These results can provide a basis for predicting the trend of soil available P variation, as well as guidance for managing the soil nutrients and best fertilization practices in the future climate change scenario.

"Time-dependent flow-networks"

NASA Astrophysics Data System (ADS)

Tupikina, Liubov; Molkentin, Nora; Lopez, Cristobal; Hernandez-Garcia, Emilio; Marwan, Norbert; Kurths, Jürgen

2015-04-01

Complex networks have been successfully applied to various systems such as society, technology, and recently climate. Links in a climate network are defined between two geographical locations if the correlation between the time series of some climate variable is higher than a threshold. Therefore, network links are considered to imply information or heat exchange. However, the relationship between the oceanic and atmospheric flows and the climate network's structure is still unclear. Recently, a theoretical approach verifying the correlation between ocean currents and surface air temperature networks has been introduced, where the Pearson correlation networks were constructed from advection-diffusion dynamics on an underlying flow. Since the continuous approach has its limitations, i.e. high computational complexity and fixed variety of the flows in the underlying system, we introduce a new, method of flow-networks for changing in time velocity fields including external forcing in the system, noise and temperature-decay. Method of the flow-network construction can be divided into several steps: first we obtain the linear recursive equation for the temperature time-series. Then we compute the correlation matrix for time-series averaging the tensor product over all realizations of the noise, which we interpret as a weighted adjacency matrix of the flow-network and analyze using network measures. We apply the method to different types of moving flows with geographical relevance such as meandering flow. Analyzing the flow-networks using network measures we find that our approach can highlight zones of high velocity by degree and transition zones by betweenness, while the combination of these network measures can uncover how the flow propagates within time. Flow-networks can be powerful tool to understand the connection between system's dynamics and network's topology analyzed using network measures in order to shed light on different climatic phenomena.

Ground-based Remote Sensing for Quantifying Subsurface and Surface Co-variability to Scale Arctic Ecosystem Functioning

NASA Astrophysics Data System (ADS)

Oktem, R.; Wainwright, H. M.; Curtis, J. B.; Dafflon, B.; Peterson, J.; Ulrich, C.; Hubbard, S. S.; Torn, M. S.

2016-12-01

Predicting carbon cycling in Arctic requires quantifying tightly coupled surface and subsurface processes including permafrost, hydrology, vegetation and soil biogeochemistry. The challenge has been a lack of means to remotely sense key ecosystem properties in high resolution and over large areas. A particular challenge has been characterizing soil properties that are known to be highly heterogeneous. In this study, we exploit tightly-coupled above/belowground ecosystem functioning (e.g., the correlations among soil moisture, vegetation and carbon fluxes) to estimate subsurface and other key properties over large areas. To test this concept, we have installed a ground-based remote sensing platform - a track-mounted tram system - along a 70 m transect in the ice-wedge polygonal tundra near Barrow, Alaska. The tram carries a suite of near-surface remote sensing sensors, including sonic depth, thermal IR, NDVI and multispectral sensors. Joint analysis with multiple ground-based measurements (soil temperature, active layer soil moisture, and carbon fluxes) was performed to quantify correlations and the dynamics of above/belowground processes at unprecedented resolution, both temporally and spatially. We analyzed the datasets with particular focus on correlating key subsurface and ecosystem properties with surface properties that can be measured by satellite/airborne remote sensing over a large area. Our results provided several new insights about system behavior and also opens the door for new characterization approaches. We documented that: (1) soil temperature (at >5 cm depth; critical for permafrost thaw) was decoupled from soil surface temperature and was influenced strongly by soil moisture, (2) NDVI and greenness index were highly correlated with both soil moisture and gross primary productivity (based on chamber flux data), and (3) surface deformation (which can be measured by InSAR) was a good proxy for thaw depth dynamics at non-inundated locations.

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.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Evaporation and condensation at a liquid surface. I. Argon

NASA Astrophysics Data System (ADS)

Yasuoka, Kenji; Matsumoto, Mitsuhiro; Kataoka, Yosuke

1994-11-01

Molecular dynamics computer simulations were carried out to investigate the dynamics of evaporation and condensation for argon at the temperature of 80 and 100 K. From the decrease of the survival probability of vapor molecules, the ratio of self reflection to collision is estimated to be 12%-15%, only weakly dependent on the temperature. This suggests that argon vapor molecules are in the condition of almost complete capture, and the condensation is considered to be a barrierless process. The total ratio of reflection which is evaluated with the flux correlation of condensation and evaporation is 20% at both temperature. The difference between these two ratios of reflection is ascribed to a phenomenon that vapor molecules colliding with the surface drive out other liquid molecules. This molecule exchange at the surface is as important as the self-reflection, and the conventional picture of condensation as a unimolecular chemical reaction is not appropriate.

Short-term climate variability and atmospheric teleconnections from satellite-observed outgoing longwave radiation. I Simultaneous relationships. II - Lagged correlations

NASA Technical Reports Server (NTRS)

Lau, K.-M.; Chan, P. H.

1983-01-01

Attention is given to the low-frequency variability of outgoing longwave radiation (OLR) fluctuations, their possible correlations over different parts of the globe, and their relationships with teleconnections obtained from other meteorological parameters, for example, geopotential and temperature fields. Simultaneous relationships with respect to the Southern Oscillation (Namais, 1978; Barnett, 1981) signal and the reference OLR fluctuation over the equatorial central Pacific are investigated. Emphasis is placed on the relative importance of the Southern Oscillation (SO) signal over preferred regions. Using lag cross-correlation statistics, possible lagged relationships between the tropics and midlatitudes and their relationships with the SO are then investigated. Only features that are consistent with present knowledge of the dynamics of the system are emphasized. Certain features which may not meet rigorous statistical significance tests but yet are either expected a priori from independent observations or are predicted from dynamical theories are also explored.

Dynamics of correlation-frozen antinodal quasiparticles in superconducting cuprates

PubMed Central

Cilento, Federico; Manzoni, Giulia; Sterzi, Andrea; Peli, Simone; Ronchi, Andrea; Crepaldi, Alberto; Boschini, Fabio; Cacho, Cephise; Chapman, Richard; Springate, Emma; Eisaki, Hiroshi; Greven, Martin; Berciu, Mona; Kemper, Alexander F.; Damascelli, Andrea; Capone, Massimo; Giannetti, Claudio; Parmigiani, Fulvio

2018-01-01

Many puzzling properties of high–critical temperature (Tc) superconducting (HTSC) copper oxides have deep roots in the nature of the antinodal quasiparticles, the elementary excitations with wave vector parallel to the Cu–O bonds. These electronic states are most affected by the onset of antiferromagnetic correlations and charge instabilities, and they host the maximum of the anisotropic superconducting gap and pseudogap. We use time-resolved extreme-ultraviolet photoemission with proper photon energy (18 eV) and time resolution (50 fs) to disclose the ultrafast dynamics of the antinodal states in a prototypical HTSC cuprate. After photoinducing a nonthermal charge redistribution within the Cu and O orbitals, we reveal a dramatic momentum-space differentiation of the transient electron dynamics. Whereas the nodal quasiparticle distribution is heated up as in a conventional metal, new quasiparticle states transiently emerge at the antinodes, similarly to what is expected for a photoexcited Mott insulator, where the frozen charges can be released by an impulsive excitation. This transient antinodal metallicity is mapped into the dynamics of the O-2p bands, thus directly demonstrating the intertwining between the low- and high-energy scales that is typical of correlated materials. Our results suggest that the correlation-driven freezing of the electrons moving along the Cu–O bonds, analogous to the Mott localization mechanism, constitutes the starting point for any model of high-Tc superconductivity and other exotic phases of HTSC cuprates. PMID:29507885

Nonlinear dielectric spectroscopy in a fragile plastic crystal

NASA Astrophysics Data System (ADS)

Michl, M.; Bauer, Th.; Lunkenheimer, P.; Loidl, A.

2016-03-01

In this work we provide a thorough examination of the nonlinear dielectric properties of a succinonitrile-glutaronitrile mixture, representing one of the rare examples of a plastic crystal with fragile glassy dynamics. The detected alteration of the complex dielectric permittivity under high fields can be explained considering the heterogeneous nature of glassy dynamics and a field-induced variation of entropy. While the first mechanism was also found in structural glass formers, the latter effect seems to be more pronounced in plastic crystals. Moreover, the third harmonic component of the dielectric susceptibility is reported, revealing a hump-like spectral shape as predicted, e.g., within a model considering cooperative molecular dynamics. If assuming the validity of this model, one can deduce the temperature dependence of the number of correlated molecules Ncorr from these data. In accord with the fragile nature of the glass transition in this plastic crystal, we obtain a relatively strong temperature dependence of Ncorr, in contrast to the much weaker temperature dependence in plastic-crystalline cyclo-octanol, whose glass transition is of strong nature.

Diffusivity anomaly in modified Stillinger-Weber liquids

NASA Astrophysics Data System (ADS)

Sengupta, Shiladitya; Vasisht, Vishwas V.; Sastry, Srikanth

2014-01-01

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids.

Vogel-Fulcher-Tammann freezing of a thermally fluctuating artificial spin ice probed by x-ray photon correlation spectroscopy

DOE PAGES

Morley, S. A.; Alba Venero, D.; Porro, J. M.; ...

2017-03-16

We report on the crossover from the thermal to the athermal regime of an artificial spin ice formed from a square array of magnetic islands whose lateral size, 30 nm × 70 nm, is small enough that they are dynamic at room temperature.We used resonant magnetic soft x-ray photon correlation spectroscopy as a method to observe the time-time correlations of the fluctuating magnetic configurations of spin ice during cooling, which are found to slow abruptly as a freezing temperature of T 0 = 178 ± 5 K is approached. This slowing is well described by a Vogel-Fulcher-Tammann law, implying thatmore » the frozen state is glassy, with the freezing temperature being commensurate with the strength of magnetostatic interaction energies in the array. The activation temperature, T A = 40 ± 10 K, is much less than that expected from a Stoner-Wohlfarth coherent rotation model. Zerofield- cooled/field-cooled magnetometry reveals a freeing up of fluctuations of states within islands above this temperature, caused by variation in the local anisotropy axes at the oxidised edges. This Vogel-Fulcher-Tammann behavior implies that the system enters a glassy state upon freezing, which is unexpected for a system with a well-defined ground state.« less

Vogel-Fulcher-Tammann freezing of a thermally fluctuating artificial spin ice probed by x-ray photon correlation spectroscopy

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

Morley, S. A.; Alba Venero, D.; Porro, J. M.

We report on the crossover from the thermal to the athermal regime of an artificial spin ice formed from a square array of magnetic islands whose lateral size, 30 nm × 70 nm, is small enough that they are dynamic at room temperature.We used resonant magnetic soft x-ray photon correlation spectroscopy as a method to observe the time-time correlations of the fluctuating magnetic configurations of spin ice during cooling, which are found to slow abruptly as a freezing temperature of T 0 = 178 ± 5 K is approached. This slowing is well described by a Vogel-Fulcher-Tammann law, implying thatmore » the frozen state is glassy, with the freezing temperature being commensurate with the strength of magnetostatic interaction energies in the array. The activation temperature, T A = 40 ± 10 K, is much less than that expected from a Stoner-Wohlfarth coherent rotation model. Zerofield- cooled/field-cooled magnetometry reveals a freeing up of fluctuations of states within islands above this temperature, caused by variation in the local anisotropy axes at the oxidised edges. This Vogel-Fulcher-Tammann behavior implies that the system enters a glassy state upon freezing, which is unexpected for a system with a well-defined ground state.« less

Magnetic correlations in La(2-x)Sr(x)CuO4 from NQR relaxation and specific heat

NASA Technical Reports Server (NTRS)

Borsa, F.; Rigamonti, A.

1990-01-01

La-139 and Cu-63 Nuclear Quadrupole Resonance (NQR) relaxation measurements in La(2-x)Sr(x)CuO4 for O = to or less than 0.3 and in the temperature range 1.6 + 450 K are analyzed in terms of Cu(++) magnetic correlations and dynamics. It is described how the magnetic correlations that would result from Cu-Cu exchange are reduced by mobile charge defects related to x-doping. A comprehensive picture is given which explains satisfactorily the x and T dependence of the correlation time, of the correlation length and of the Neel temperature T(sub n)(x) as well as being consistent with known electrical resistivity and magnetic susceptibility measurements. It is discussed how, in the superconducting samples, the mobile defects also cause the decrease, for T yields T(sub c)(+) of the hyperfine Cu electron-nucleus effective interaction, leading to the coexistence of quasi-localized, reduced magnetic moments from 3d Cu electrons and mobile oxygen p-hole carriers. The temperature dependence of the effective hyperfine field around the superconducting transition yields an activation energy which could be related to the pairing energy. New specific heat measurements are also presented and discussed in terms of the above picture.

Resonant Thermalization of Periodically Driven Strongly Correlated Electrons

NASA Astrophysics Data System (ADS)

Peronaci, Francesco; Schiró, Marco; Parcollet, Olivier

2018-05-01

We study the dynamics of the Fermi-Hubbard model driven by a time-periodic modulation of the interaction within nonequilibrium dynamical mean-field theory. For moderate interaction, we find clear evidence of thermalization to a genuine infinite-temperature state with no residual oscillations. Quite differently, in the strongly correlated regime, we find a quasistationary extremely long-lived state with oscillations synchronized with the drive (Floquet prethermalization). Remarkably, the nature of this state dramatically changes upon tuning the drive frequency. In particular, we show the existence of a critical frequency at which the system rapidly thermalizes despite the large interaction. We characterize this resonant thermalization and provide an analytical understanding in terms of a breakdown of the periodic Schrieffer-Wolff transformation.

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.

Dynamics in entangled polyethylene melts using coarse-grained models

NASA Astrophysics Data System (ADS)

Peters, Brandon L.; Grest, Gary S.; Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

Polymer dynamics creates distinctive viscoelastic behavior as a result of a coupled interplay of motion on multiple length scales. Capturing the broad time and length scales of polymeric motion however, remains a challenge. Using polyethylene (PE) as a model system, we probe the effects of the degree of coarse graining on polymer dynamics. Coarse-grained (CG) potentials are derived using iterative Boltzmann inversion (iBi) with 2-6 methyl groups per CG bead from all fully atomistic melt simulations for short chains. While the iBi methods produces non-bonded potentials which give excellent agreement for the atomistic and CG pair correlation functions, the pressure P = 100-500MPa for the CG model. Correcting for potential so P 0 leads to non-bonded models with slightly smaller effective diameter and much deeper minimum. However, both the pressure and non-pressure corrected CG models give similar results for mean squared displacement (MSD) and the stress auto correlation function G(t) for PE melts above the melting point. The time rescaling factor between CG and atomistic models is found to be nearly the same for both CG models. Transferability of potential for different temperatures was tested by comparing the MSD and G(t) for potentials generated at different temperatures.

Modulation of phase transition of thermosensitive liposomes with leucine zipper-structured lipopeptides.

PubMed

Xu, Xiejun; Xiao, Xingqing; Wang, Yiming; Xu, Shouhong; Liu, Honglai

2018-06-13

Targeted therapy for cancer requires thermosensitive components in drug carriers for controlled drug release against viral cells. The conformational transition characteristic of leucine zipper-structured lipopeptides is utilized in our lab to modulate the phase transition temperature of liposomes, thus achieving temperature-responsive control. In this study, we computationally examined the conformational transition behaviors of leucine zipper-structured lipopeptides that were modified at the N-terminus by distinct functional groups. The conformational transition temperatures of these lipopeptides were determined by structural analysis of the implicit-solvent replica exchange molecular dynamics simulation trajectories using the dihedral angle principal component analysis and the dictionary of protein secondary structure method. Our calculations revealed that the computed transition temperatures of the lipopeptides are in good agreement with the experimental measurements. The effect of hydrogen bonds on the conformational stability of the lipopeptide dimers was examined in conventional explicit-solvent molecular dynamics simulations. A quantitative correlation of the degree of structural dissociation of the dimers and their binding strength is well described by an exponential fit of the binding free energies to the conformation transition temperatures of the lipopeptides.

Twentieth century bipolar seesaw of the Arctic and Antarctic surface air temperatures

NASA Astrophysics Data System (ADS)

Chylek, Petr; Folland, Chris K.; Lesins, Glen; Dubey, Manvendra K.

2010-04-01

Understanding the phase relationship between climate changes in the Arctic and Antarctic regions is essential for our understanding of the dynamics of the Earth's climate system. In this paper we show that the 20th century de-trended Arctic and Antarctic temperatures vary in anti-phase seesaw pattern - when the Arctic warms the Antarctica cools and visa versa. This is the first time that a bi-polar seesaw pattern has been identified in the 20th century Arctic and Antarctic temperature records. The Arctic (Antarctic) de-trended temperatures are highly correlated (anti-correlated) with the Atlantic Multi-decadal Oscillation (AMO) index suggesting the Atlantic Ocean as a possible link between the climate variability of the Arctic and Antarctic regions. Recent accelerated warming of the Arctic results from a positive reinforcement of the linear warming trend (due to an increasing concentration of greenhouse gases and other possible forcings) by the warming phase of the multidecadal climate variability (due to fluctuations of the Atlantic Ocean circulation).

Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia

NASA Astrophysics Data System (ADS)

Yang, C.; Trachenko, K.; Hull, S.; Todorov, I. T.; Dove, M. T.

2018-05-01

Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ZrO2. From simulations performed as a function of composition the dependence of microstructure on composition is quantified, showing how it is formed from two coexisting phases, and the transformation to the stabilized cubic form is observed at higher concentrations of yttrium and higher temperatures. The effect of composition and temperature on oxygen diffusion is also studied, showing strong correlations between microstructure and diffusion.

Dynamics of plankton populations in upwelling areas

NASA Technical Reports Server (NTRS)

Szekielda, K. H. (Principal Investigator)

1975-01-01

The author has identified the following significant results. Spectral properties of the upwelled waters off the NW coast of Africa were studied with observations derived from aircraft and Skylab. Results indicate that the two-channel, ratio approach is ineffective in determining surface chlorophyll concentrations. Ocean color boundaries and temperature gradients were found to be directly correlated with each other and also with fishing effort in the upwelling region. Photographic and scanner data derived from Skylab were effective in locating ocean boundaries and mapping temperature distributions.

Quasi-two-dimensional spin correlations in the triangular lattice bilayer spin glass LuCoGaO 4

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

Fritsch, Katharina; Ross, Kathyrn A.; Granroth, Garrett E.

Here we present a single-crystal time-of-flight neutron scattering study of the static and dynamic spin correlations in LuCoGaO 4, a quasi-two-dimensional dilute triangular lattice antiferromagnetic spin-glass material. This system is based on Co 2+ ions that are randomly distributed on triangular bilayers within the YbFe 2O 4 type, hexagonal crystal structure. Antiferromagnetic short-range two-dimensional correlations at wave vectors Q = (1/3,1/3, L) develop within the bilayers at temperatures as high as |Θ CW| ~100 K and extend over roughly five unit cells at temperatures below T g = 19 K. These two-dimensional static correlations are observed as diffuse rods ofmore » neutron scattering intensity along c * and display a continuous spin freezing process in their energy dependence. Aside from exhibiting these typical spin-glass characteristics, this insulating material reveals a novel gapped magnetic resonant spin excitation at ΔE ~12 meV localized around Q = (1 / 3, 1 / 3,L) . The temperature dependence of the spin gap associated with this two-dimensional excitation correlates with the evolution of the static correlations into the spin-glass state ground state. Lastly, we associate it with the effect of the staggered exchange field acting on the S eff = 1/2 Ising-like doublet of the Co 2+ moments.« less

Quasi-two-dimensional spin correlations in the triangular lattice bilayer spin glass LuCoGaO 4

DOE PAGES

Fritsch, Katharina; Ross, Kathyrn A.; Granroth, Garrett E.; ...

2017-09-13

Here we present a single-crystal time-of-flight neutron scattering study of the static and dynamic spin correlations in LuCoGaO 4, a quasi-two-dimensional dilute triangular lattice antiferromagnetic spin-glass material. This system is based on Co 2+ ions that are randomly distributed on triangular bilayers within the YbFe 2O 4 type, hexagonal crystal structure. Antiferromagnetic short-range two-dimensional correlations at wave vectors Q = (1/3,1/3, L) develop within the bilayers at temperatures as high as |Θ CW| ~100 K and extend over roughly five unit cells at temperatures below T g = 19 K. These two-dimensional static correlations are observed as diffuse rods ofmore » neutron scattering intensity along c * and display a continuous spin freezing process in their energy dependence. Aside from exhibiting these typical spin-glass characteristics, this insulating material reveals a novel gapped magnetic resonant spin excitation at ΔE ~12 meV localized around Q = (1 / 3, 1 / 3,L) . The temperature dependence of the spin gap associated with this two-dimensional excitation correlates with the evolution of the static correlations into the spin-glass state ground state. Lastly, we associate it with the effect of the staggered exchange field acting on the S eff = 1/2 Ising-like doublet of the Co 2+ moments.« less

The Maximum Cross-Correlation approach to detecting translational motions from sequential remote-sensing images

NASA Astrophysics Data System (ADS)

Gao, J.; Lythe, M. B.

1996-06-01

This paper presents the principle of the Maximum Cross-Correlation (MCC) approach in detecting translational motions within dynamic fields from time-sequential remotely sensed images. A C program implementing the approach is presented and illustrated in a flowchart. The program is tested with a pair of sea-surface temperature images derived from Advanced Very High Resolution Radiometer (AVHRR) images near East Cape, New Zealand. Results show that the mean currents in the region have been detected satisfactorily with the approach.

Unconventional slowing down of electronic recovery in photoexcited charge-ordered La 1/3Sr 2/3FeO 3

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

Zhu, Yi; Hoffman, Jason; Rowland, Clare E.

Ordered electronic phases are intimately related to emerging phenomena such as high Tc superconductivity and colossal magnetoresistance. The coupling of electronic charge with other degrees of freedom such as lattice and spin are of central interest in correlated systems. Their correlations have been intensively studied from femtosecond to picosecond time scales, while the dynamics of ordered electronic phases beyond nanoseconds are usually assumed to follow a trivia thermally driven recovery. Here, we report an unusual slowing down of electronic phases across a first-order phase transition, far beyond thermal relaxation time. Following optical excitation, the recovery time of both transient opticalmore » reflectivity and x-ray diffraction intensity from a charge-ordered superstructure in a La 1/3Sr 2/3FeO 3 thin film increases by orders of magnitude longer than the independently measured lattice cooling time when the sample temperature approaches the phase transition temperature. The combined experimental and theoretical investigations show that the slowing down of electronic recovery corresponds to the pseudo-critical dynamics that originates from magnetic interactions close to a weakly first-order phase transition. As a result, this extraordinary long electronic recovery time exemplifies an interplay of ordered electronic phases with magnetism beyond thermal processes in correlated systems.« less

Unconventional slowing down of electronic recovery in photoexcited charge-ordered La 1/3Sr 2/3FeO 3

DOE PAGES

Zhu, Yi; Hoffman, Jason; Rowland, Clare E.; ...

2018-05-04

Ordered electronic phases are intimately related to emerging phenomena such as high Tc superconductivity and colossal magnetoresistance. The coupling of electronic charge with other degrees of freedom such as lattice and spin are of central interest in correlated systems. Their correlations have been intensively studied from femtosecond to picosecond time scales, while the dynamics of ordered electronic phases beyond nanoseconds are usually assumed to follow a trivia thermally driven recovery. Here, we report an unusual slowing down of electronic phases across a first-order phase transition, far beyond thermal relaxation time. Following optical excitation, the recovery time of both transient opticalmore » reflectivity and x-ray diffraction intensity from a charge-ordered superstructure in a La 1/3Sr 2/3FeO 3 thin film increases by orders of magnitude longer than the independently measured lattice cooling time when the sample temperature approaches the phase transition temperature. The combined experimental and theoretical investigations show that the slowing down of electronic recovery corresponds to the pseudo-critical dynamics that originates from magnetic interactions close to a weakly first-order phase transition. As a result, this extraordinary long electronic recovery time exemplifies an interplay of ordered electronic phases with magnetism beyond thermal processes in correlated systems.« less

Communication: Studies of the Lennard-Jones fluid in 2, 3, and 4 dimensions highlight the need for a liquid-state 1/d expansion.

PubMed

Costigliola, Lorenzo; Schrøder, Thomas B; Dyre, Jeppe C

2016-06-21

The recent theoretical prediction by Maimbourg and Kurchan [e-print arXiv:1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized by high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.

Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl

NASA Astrophysics Data System (ADS)

Niblett, S. P.; de Souza, V. K.; Stevenson, J. D.; Wales, D. J.

2016-07-01

Relaxation times and transport processes of many glass-forming supercooled liquids exhibit a super-Arrhenius temperature dependence. We examine this phenomenon by computer simulation of the Lewis-Wahnström model for ortho-terphenyl. We propose a microscopic definition for a single-molecule cage-breaking transition and show that, when correlation behaviour is taken into account, these rearrangements are sufficient to reproduce the correct translational diffusion constants over an intermediate temperature range in the supercooled regime. We show that super-Arrhenius behaviour can be attributed to increasing negative correlation in particle movement at lower temperatures and relate this to the cage-breaking description. Finally, we sample the potential energy landscape of the model and show that it displays hierarchical ordering. Substructures in the landscape, which may correspond to metabasins, have boundaries defined by cage-breaking transitions. The cage-breaking formulation provides a direct link between the potential energy landscape and macroscopic diffusion behaviour.

The correlation between temperature and humidity with the population density of Aedes aegypti as dengue fever’s vector

NASA Astrophysics Data System (ADS)

Sintorini, M. M.

2018-01-01

The weather change in South East Asia have triggered the increase of dengue fever illness in Indonesia. Jakarta has been declared as one of dengue fever endemic region. This research aim to gain the dynamic of dengue fever incidents related to temperature, humidity and the population density of Aedes aegypti. This research implementated Design of Ecology Study. The samples were collected from April 2015 to March 2016, from houses located in the suburbs i.e. Pasar Minggu, Ciracas, Sunter Agung, Palmerah and Bendungan Hilir. The sampling based on Sampling Design Cluster and each suburb represents 153 samples. The research shows correlation between temperature (p value 0.000) and humidity (p value 0,000) with Aedes aegypti as dengue fever’s Vector. Therefore, an early warning system should be developed based on environmental factors to anticipate the spread of dengue fever.

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.

Predicting Culex pipiens/restuans population dynamics by interval lagged weather data

PubMed Central

2013-01-01

Background Culex pipiens/restuans mosquitoes are important vectors for a variety of arthropod borne viral infections. In this study, the associations between 20 years of mosquito capture data and the time lagged environmental quantities daytime length, temperature, precipitation, relative humidity and wind speed were used to generate a predictive model for the population dynamics of this vector species. Methods Mosquito population in the study area was represented by averaged time series of mosquitos counts captured at 6 sites in Cook County (Illinois, USA). Cross-correlation maps (CCMs) were compiled to investigate the association between mosquito abundances and environmental quantities. The results obtained from the CCMs were incorporated into a Poisson regression to generate a predictive model. To optimize the predictive model the time lags obtained from the CCMs were adjusted using a genetic algorithm. Results CCMs for weekly data showed a highly positive correlation of mosquito abundances with daytime length 4 to 5 weeks prior to capture (quantified by a Spearman rank order correlation of rS = 0.898) and with temperature during 2 weeks prior to capture (rS = 0.870). Maximal negative correlations were found for wind speed averaged over 3 week prior to capture (rS = −0.621). Cx. pipiens/restuans population dynamics was predicted by integrating the CCM results in Poisson regression models. They were used to simulate the average seasonal cycle of the mosquito abundance. Verification with observations resulted in a correlation of rS = 0.899 for daily and rS = 0.917 for weekly data. Applying the optimized models to the entire 20-years time series also resulted in a suitable fit with rS = 0.876 for daily and rS = 0.899 for weekly data. Conclusions The study demonstrates the application of interval lagged weather data to predict mosquito abundances with a feasible accuracy, especially when related to weekly Cx. pipiens/restuans populations. PMID:23634763

Correlation of analytical and experimental hot structure vibration results

NASA Technical Reports Server (NTRS)

Kehoe, Michael W.; Deaton, Vivian C.

1993-01-01

High surface temperatures and temperature gradients can affect the vibratory characteristics and stability of aircraft structures. Aircraft designers are relying more on finite-element model analysis methods to ensure sufficient vehicle structural dynamic stability throughout the desired flight envelope. Analysis codes that predict these thermal effects must be correlated and verified with experimental data. Experimental modal data for aluminum, titanium, and fiberglass plates heated at uniform, nonuniform, and transient heating conditions are presented. The data show the effect of heat on each plate's modal characteristics, a comparison of predicted and measured plate vibration frequencies, the measured modal damping, and the effect of modeling material property changes and thermal stresses on the accuracy of the analytical results at nonuniform and transient heating conditions.

Thermal evolution of antiferromagnetic correlations and tetrahedral bond angles in superconducting FeTe 1-xSe x

DOE PAGES

Xu, Zhijun; Xu, Guangyong; Schneeloch, J. A.; ...

2016-03-14

Imore » t has recently been demonstrated that dynamical magnetic correlations measured by neutron scattering in iron chalcogenides can be described with models of short-range correlations characterized by particular choices of four-spin plaquettes, where the appropriate choice changes as the parent material is doped towards superconductivity. Here we apply such models to describe measured maps of magnetic scattering as a function of two-dimensional wave vectors obtained for optimally superconducting crystals of FeTe 1 ₋ x Se x . We show that the characteristic antiferromagnetic wave vector evolves from that of the bicollinear structure found in underdoped chalcogenides (at high temperature) to that associated with the stripe structure of antiferromagnetic iron arsenides (at low temperature); these can both be described with the same local plaquette, but with different interplaquette correlations. While the magnitude of the low-energy magnetic spectral weight is substantial at all temperatures, it actually weakens somewhat at low temperature, where the charge carriers become more itinerant. The observed change in spin correlations is correlated with the dramatic drop in the electronic scattering rate and the growth of the bulk nematic response upon cooling. n conclusion, we also present powder neutron diffraction results for lattice parameters in FeTe 1 ₋ x Se x indicating that the tetrahedral bond angle tends to increase towards the ideal value upon cooling, in agreement with the increased screening of the crystal field by more itinerant electrons and the correspondingly smaller splitting of the Fe 3d orbitals.« less

Properties of medium-density fiberboard produced in an oil-heated laboratory press

Treesearch

O. Suchsland; G.E. Woodson

1976-01-01

Medium-density fiberboards from pressurized double-disk refined fibers have a close correlation between layer density and layer dynamic modulus of elasticity. Density distribution over the thickness was readily controlled by manipulating platen temperature and applied pressure. Thus, overall modulus of elasticity could be adjusted. In contrast to modulus of elasticity...

Ab initio calculation of finite-temperature charmonium potentials

NASA Astrophysics Data System (ADS)

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

2014-04-01

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

Examining the time course of genital and subjective sexual responses in women and men with concurrent plethysmography and thermography.

PubMed

Huberman, Jackie S; Dawson, Samantha J; Chivers, Meredith L

2017-10-01

Sexual response is a dynamic process, though there is limited knowledge of the time course and relationships among its psychological and physiological components. To address this gap, we concurrently assessed self-reported sexual arousal, genital temperature (with thermography), and genital vasocongestion (with vaginal photoplethysmography [VPP] or penile plethysmography [PPG]) during sexual and nonsexual films in 28 androphilic women (attracted to men) and 27 gynephilic men (attracted to women). Men and women had similarly strong agreement between subjective and genital responses (sexual concordance) with thermography, but this agreement was stronger in men than women with PPG/VPP. The time course of changes in self-reported arousal was most similar to changes in genital temperature (i.e., time to onset and peak response). Time-lagged correlations and multilevel modeling revealed changes in the strength of relationships between aspects of sexual response over time. Results highlight the dynamic nature of sexual response and drawbacks of relying on zero-order correlations to characterize sexual concordance. Copyright © 2017 Elsevier B.V. All rights reserved.

Investigation of North American Vegetation Variability under Recent Climate: A Study Using the SSiB4/TRIFFID Biophysical/Dynamic Vegetation Model

NASA Technical Reports Server (NTRS)

Zhang, Zhengqiu; Xue, Yongkang; MacDonald, Glen; Cox, Peter M.; Collatz, George J.

2015-01-01

Recent studies have shown that current dynamic vegetation models have serious weaknesses in reproducing the observed vegetation dynamics and contribute to bias in climate simulations. This study intends to identify the major factors that underlie the connections between vegetation dynamics and climate variability and investigates vegetation spatial distribution and temporal variability at seasonal to decadal scales over North America (NA) to assess a 2-D biophysical model/dynamic vegetation model's (Simplified Simple Biosphere Model version 4, coupled with the Top-down Representation of Interactive Foliage and Flora Including Dynamics Model (SSiB4/TRIFFID)) ability to simulate these characteristics for the past 60 years (1948 through 2008). Satellite data are employed as constraints for the study and to compare the relationships between vegetation and climate from the observational and the simulation data sets. Trends in NA vegetation over this period are examined. The optimum temperature for photosynthesis, leaf drop threshold temperatures, and competition coefficients in the Lotka-Volterra equation, which describes the population dynamics of species competing for some common resource, have been identified as having major impacts on vegetation spatial distribution and obtaining proper initial vegetation conditions in SSiB4/TRIFFID. The finding that vegetation competition coefficients significantly affect vegetation distribution suggests the importance of including biotic effects in dynamical vegetation modeling. The improved SSiB4/TRIFFID can reproduce the main features of the NA distributions of dominant vegetation types, the vegetation fraction, and leaf area index (LAI), including its seasonal, interannual, and decadal variabilities. The simulated NA LAI also shows a general increasing trend after the 1970s in responding to warming. Both simulation and satellite observations reveal that LAI increased substantially in the southeastern U.S. starting from the 1980s. The effects of the severe drought during 1987-1992 and the last decade in the southwestern U.S. on vegetation are also evident from decreases in the simulated and satellite-derived LAIs. Both simulated and satellite-derived LAIs have the strongest correlations with air temperature at northern middle to high latitudes in spring reflecting the effect of these climatic variables on photosynthesis and phenological processes. Meanwhile, in southwestern dry lands, negative correlations appear due to the heat and moisture stress there during the summer. Furthermore, there are also positive correlations between soil wetness and LAI, which increases from spring to summer. The present study shows both the current improvements and remaining weaknesses in dynamical vegetation models. It also highlights large continental-scale variations that have occurred in NA vegetation over the past six decades and their potential relations to climate. With more observational data availability, more studies with differentmodels and focusing on different regions will be possible and are necessary to achieve comprehensive understanding of the vegetation dynamics and climate interactions.

How Correlated is the FeSe /SrTiO3 System?

NASA Astrophysics Data System (ADS)

Mandal, Subhasish; Zhang, Peng; Ismail-Beigi, Sohrab; Haule, K.

2017-08-01

Recent observation of ˜10 times higher critical temperature in a FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk FeSe. Using a combination of density functional theory and dynamical mean field theory, we find electronic correlations have important effects on the predicted atomic-scale geometry and the electronic structure of the monolayer FeSe on SrTiO3 . The electronic correlations are dominantly controlled by the Se-Fe-Se angle either in the bulk phase or the monolayer phase. But the angle sensitivity increases and the orbital differentiation decreases in the monolayer phase compared to the bulk phase. The correlations are more dependent on Hund's J than Hubbard U . The observed orbital selective incoherence to coherence crossover with temperature confirms the Hund's metallic nature of the monolayer FeSe. We also find electron doping by oxygen vacancies in SrTiO3 increases the correlation strength, especially in the dx y orbital by reducing the Se-Fe-Se angle.

Dynamic Perturbation of the Active Site Determines Reversible Thermal Inactivation in Glycoside Hydrolase Family 12.

PubMed

Jiang, Xukai; Li, Wen; Chen, Guanjun; Wang, Lushan

2017-02-27

The temperature dependence of enzyme catalysis is highly debated. Specifically, how high temperatures induce enzyme inactivation has broad implications for both fundamental and applied science. Here, we explored the mechanism of the reversible thermal inactivation in glycoside hydrolase family 12 (GH12) using comparative molecular dynamics simulations. First, we investigated the distribution of structural flexibility over the enzyme and found that the active site was the general thermal-sensitive region in GH12 cellulases. The dynamic perturbation of the active site before enzyme denaturation was explored through principal-component analysis, which indicated that variations in the collective motion and conformational ensemble of the active site may precisely correspond to enzyme transition from its active form to the inactive form. Furthermore, the degree of dynamic perturbation of the active site was found to be negatively correlated with the melting temperatures of GH12 enzymes, further proving the importance of the dynamic stability of the active site. Additionally, analysis of the residue-interaction network revealed that the active site in thermophilic enzyme was capable of forming additional contacts with other amino acids than those observed in the mesophilic enzyme. These interactions are likely the key mechanisms underlying the differences in rigidity of the active site. These findings provide further biophysical insights into the reversible thermal inactivation of enzymes and potential applications in future protein engineering.

Thermal and Hydrodynamic Environments Mediate Individual and Aggregative Feeding of a Functionally Important Omnivore in Reef Communities

PubMed Central

Frey, Desta L.; Gagnon, Patrick

2015-01-01

In eastern Canada, the destruction of kelp beds by dense aggregations (fronts) of the omnivorous green sea urchin, Strongylocentrotus droebachiensis, is a key determinant of the structure and dynamics of shallow reef communities. Recent studies suggest that hydrodynamic forces, but not sea temperature, determine the strength of urchin-kelp interactions, which deviates from the tenets of the metabolic theory of ecology (MTE). We tested the hypothesis that water temperature can predict short-term kelp bed destruction by S. droebachiensis in calm hydrodynamic environments. Specifically, we experimentally determined relationships among water temperature, body size, and individual feeding in the absence of waves, as well as among wave velocity, season, and aggregative feeding. We quantified variation in kelp-bed boundary dynamics, sea temperature, and wave height over three months at one subtidal site in Newfoundland to test the validity of thermal tipping ranges and regression equations derived from laboratory results. Consistent with the MTE, individual feeding during early summer (June-July) obeyed a non-linear, size- and temperature-dependent relationship: feeding in large urchins was consistently highest and positively correlated with temperature <12°C and dropped within and above the 12–15°C tipping range. This relationship was more apparent in large than small urchins. Observed and expected rates of kelp loss based on sea temperature and urchin density and size structure at the front were highly correlated and differed by one order of magnitude. The present study speaks to the importance of considering body size and natural variation in sea temperature in studies of urchin-kelp interactions. It provides the first compelling evidence that sea temperature, and not only hydrodynamic forces, can predict kelp bed destruction by urchin fronts in shallow reef communities. Studying urchin-seaweed-predator interactions within the conceptual foundations of the MTE holds high potential for improving capacity to predict and manage shifts in marine food web structure and productivity. PMID:25774674

Thermal and hydrodynamic environments mediate individual and aggregative feeding of a functionally important omnivore in reef communities.

PubMed

Frey, Desta L; Gagnon, Patrick

2015-01-01

In eastern Canada, the destruction of kelp beds by dense aggregations (fronts) of the omnivorous green sea urchin, Strongylocentrotus droebachiensis, is a key determinant of the structure and dynamics of shallow reef communities. Recent studies suggest that hydrodynamic forces, but not sea temperature, determine the strength of urchin-kelp interactions, which deviates from the tenets of the metabolic theory of ecology (MTE). We tested the hypothesis that water temperature can predict short-term kelp bed destruction by S. droebachiensis in calm hydrodynamic environments. Specifically, we experimentally determined relationships among water temperature, body size, and individual feeding in the absence of waves, as well as among wave velocity, season, and aggregative feeding. We quantified variation in kelp-bed boundary dynamics, sea temperature, and wave height over three months at one subtidal site in Newfoundland to test the validity of thermal tipping ranges and regression equations derived from laboratory results. Consistent with the MTE, individual feeding during early summer (June-July) obeyed a non-linear, size- and temperature-dependent relationship: feeding in large urchins was consistently highest and positively correlated with temperature <12°C and dropped within and above the 12-15°C tipping range. This relationship was more apparent in large than small urchins. Observed and expected rates of kelp loss based on sea temperature and urchin density and size structure at the front were highly correlated and differed by one order of magnitude. The present study speaks to the importance of considering body size and natural variation in sea temperature in studies of urchin-kelp interactions. It provides the first compelling evidence that sea temperature, and not only hydrodynamic forces, can predict kelp bed destruction by urchin fronts in shallow reef communities. Studying urchin-seaweed-predator interactions within the conceptual foundations of the MTE holds high potential for improving capacity to predict and manage shifts in marine food web structure and productivity.

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.

Relationship between local structure and relaxation in out-of-equilibrium glassy systems

DOE PAGES

Schoenholz, Samuel S.; Cubuk, Ekin D.; Kaxiras, Efthimios; ...

2016-12-27

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field calledmore » “softness,” a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. We first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.« less

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

Sanz, Alejandro; Ezquerra, Tiberio A.; Nogales, Aurora, E-mail: aurora.nogales@csic.es

The dynamics of lower disorder-order temperature diblock copolymer leading to phase separation has been observed by X ray photon correlation spectroscopy. Two different modes have been characterized. A non-diffusive mode appears at temperatures below the disorder to order transition, which can be associated to compositional fluctuations, that becomes slower as the interaction parameter increases, in a similar way to the one observed for diblock copolymers exhibiting phase separation upon cooling. At temperatures above the disorder to order transition T{sub ODT}, the dynamics becomes diffusive, indicating that after phase separation in Lower Disorder-Order Transition (LDOT) diblock copolymers, the diffusion of chainmore » segments across the interface is the governing dynamics. As the segregation is stronger, the diffusive process becomes slower. Both observed modes have been predicted by the theory describing upper order-disorder transition systems, assuming incompressibility. However, the present results indicate that the existence of these two modes is more universal as they are present also in compressible diblock copolymers exhibiting a lower disorder-order transition. No such a theory describing the dynamics in LDOT block copolymers is available, and these experimental results may offer some hints to understanding the dynamics in these systems. The dynamics has also been studied in the ordered state, and for the present system, the non-diffusive mode disappears and only a diffusive mode is observed. This mode is related to the transport of segment in the interphase, due to the weak segregation on this system.« less

Relationship between local structure and relaxation in out-of-equilibrium glassy systems.

PubMed

Schoenholz, Samuel S; Cubuk, Ekin D; Kaxiras, Efthimios; Liu, Andrea J

2017-01-10

The dynamical glass transition is typically taken to be the temperature at which a glassy liquid is no longer able to equilibrate on experimental timescales. Consequently, the physical properties of these systems just above or below the dynamical glass transition, such as viscosity, can change by many orders of magnitude over long periods of time following external perturbation. During this progress toward equilibrium, glassy systems exhibit a history dependence that has complicated their study. In previous work, we bridged the gap between structure and dynamics in glassy liquids above their dynamical glass transition temperatures by introducing a scalar field called "softness," a quantity obtained using machine-learning methods. Softness is designed to capture the hidden patterns in relative particle positions that correlate strongly with dynamical rearrangements of particle positions. Here we show that the out-of-equilibrium behavior of a model glass-forming system can be understood in terms of softness. To do this we first demonstrate that the evolution of behavior following a temperature quench is a primarily structural phenomenon: The structure changes considerably, but the relationship between structure and dynamics remains invariant. We then show that the relaxation time can be robustly computed from structure as quantified by softness, with the same relation holding both in equilibrium and as the system ages. Together, these results show that the history dependence of the relaxation time in glasses requires knowledge only of the softness in addition to the usual state variables.

Cross-correlation map analyses show weather variation influences on mosquito abundance patterns in Saginaw County, Michigan, 1989-2005.

PubMed

Chuang, Ting-Wu; Ionides, Edward L; Knepper, Randall G; Stanuszek, William W; Walker, Edward D; Wilson, Mark L

2012-07-01

Weather is important determinant of mosquito abundance that, in turn, influences vectorborne disease dynamics. In temperate regions, transmission generally is seasonal as mosquito abundance and behavior varies with temperature, precipitation, and other meteorological factors. We investigated how such factors affected species-specific mosquito abundance patterns in Saginaw County, MI, during a 17-yr period. Systematic sampling was undertaken at 22 trapping sites from May to September, during 1989-2005, for 19,228 trap-nights and 300,770 mosquitoes in total. Aedes vexans (Meigen), Culex pipiens L. and Culex restuans Theobald, the most abundant species, were analyzed. Weather data included local daily maximum temperature, minimum temperature, total precipitation, and average relative humidity. In addition to standard statistical methods, cross-correlation mapping was used to evaluate temporal associations with various lag periods between weather variables and species-specific mosquito abundances. Overall, the average number of mosquitoes was 4.90 per trap-night for Ae. vexans, 2.12 for Cx. pipiens, and 1.23 for Cx. restuans. Statistical analysis of the considerable temporal variability in species-specific abundances indicated that precipitation and relative humidity 1 wk prior were significantly positively associated with Ae. vexans, whereas elevated maximum temperature had a negative effect during summer. Cx. pipiens abundance was positively influenced by the preceding minimum temperature in the early season but negatively associated with precipitation during summer and with maximum temperature in July and August. Cx. restuans showed the least weather association, with only relative humidity 2-24 d prior being linked positively during late spring-early summer. The recently developed analytical method applied in this study could enhance our understanding of the influences of weather variability on mosquito population dynamics.

The Turbulent Structure of the Atmosphere: Vorticity, Winds and Temperature Emerge From Molecular Motion

NASA Astrophysics Data System (ADS)

Tuck, A. F.; Hovde, S. J.; Lovejoy, S.; Schertzer, D.

2007-12-01

Application of generalized scale invariance to horizontal airborne observations of winds, temperature, ozone and humidity reveals the atmosphere as a random, non-Gaussian Levy process, having mean scaling exponents H (conservation), C1 (intermittency) and alpha (Levy) of 0.56, 0.05 and 1.6 respectively in the cases of winds and temperature. A correlation between the intermittency of temperature and the ozone photodissociation rate in the Arctic lower stratosphere is interpreted in terms of the ring currents of non-equilibrium statistical mechanics in which vortices, fluid dynamical behavior, emerge from thermalized populations of Maxwellian molecules subjected to an anisotropy in the form of a flux. The emergence of jet streams and the definition of atmospheric temperature are examined in the light of these results. The vertical scaling of wind, temperature and humidity is examined through the depth of the troposphere using data observed by GPS dropsondes from the NOAA Gulfstream 4 aircraft over the eastern Pacific Ocean in boreal winter. The results exclude isotropic turbulence in the atmosphere, and reveal the structure of static, moist static and dynamic (Richardson number) stabilities to be sparse fractal sets. Each stable layer contains a set of smaller scale unstable sublayers, each of which in turn contains a set of stable sub-sublayers and so on. The moist static stability scales differently to the dry static stability in the lower troposphere. As with the 'horizontal' data, the 'vertical' data reveal a correlation between H for horizontal wind and measures of jet stream strength. It is pointed out that these results provide potentially a new way of testing numerical models of the atmosphere.

Cyclicity of Suicides May Be Modulated by Internal or External - 11-Year Cycles: An Example of Suicide Rates in Finland

NASA Astrophysics Data System (ADS)

Dimitrov, B. D.; Atanassova, P. A.; Rachkova, M. I.

2009-12-01

Multicomponent cyclicity in monthly suicides (periods T = 18, 46 and 198 months) was found and close similarity with heliogeophysical activity (HGA) suggested by Dimitrov in 1999. The current report aimed at scrutinizing the results on suicide annual cyclicity (seasonality) in Slovenia as reported by Oravecz et al in 2007 as well as at analyzing suicide data from Finland in this regard. We postulated that: (i) trans-year (12-24 months) or far-trans-year long-term cycles of suicides might interfere with their seasonality; and (ii) associations to environmental factors with alike cyclicity (e.g. HGA, temperature) could exist. Annual suicide incidence from Oulu, Finland over years 1987-1999 was analyzed. Annual data on solar activity (sunspot index Rz or Wolf number), planetary geomagnetic activity (aa-index) and local daily mean temperatures were used. The exploration of underlying chronomes (time structures) was done by periodogram regression analysis with trigonometric approximation. We analyzed temporal dynamics, revealed cyclicity, decomposed and reconstructed significant cycles and correlated the time series data. Suicide seasonality in Slovenia during the years 1971-2002 (n=384 months, peak May-June) was considered and, although some discrepancies and methodological weaknesses were suspected, we further hypothesized about trans-year and/or longer (far-transyear) cyclic components. Suicide incidence data from Finland indicated that the 12.5-year cyclic component (or trend) was almost parallel (coherent) to the cyclic heliogeophysical parameters and similar to local decreasing temperature dynamics. Also, 8-year and 24.5-year cycles were revealed. A correlation between the 12.5-year suicide cycle and 11-year solar cycle was found (R=0.919, p=0.000009). Above findings on cyclicity and temporal correlations of suicides with cyclic environmental factors, even being still preliminary, might not only allow for further more specific analyses. They might also corroborate to improved forecasting and prevention and confer a better understanding of suicide dynamics and aetiology.

Warm Dense Matter Demonstrating Non-Drude Conductivity from Observations of Nonlinear Plasmon Damping

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Fletcher, L. B.; Galtier, E.; Gamboa, E.; Lee, H. J.; Zastrau, U.; Redmer, R.; Glenzer, S. H.; Sperling, P.

2017-06-01

We present simulations using finite-temperature density-functional-theory molecular dynamics to calculate the dynamic electrical conductivity in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew-Burke-Enzerhof and Heyd-Scuseria-Enzerhof (HSE) approximation indicates evident differences in the density of states and the dc conductivity. The HSE calculations show excellent agreement with experimental Linac Coherent Light Source x-ray plasmon scattering spectra revealing plasmon damping below the widely used random phase approximation. These findings demonstrate non-Drude-like behavior of the dynamic conductivity that needs to be taken into account to determine the optical properties of warm dense matter.

New Scenario of Dynamical Heterogeneity in Supercooled Liquid and Glassy States of 2D Monatomic System.

PubMed

Van Hoang, Vo; Teboul, Victor; Odagaki, Takashi

2015-12-24

Via analysis of spatiotemporal arrangements of atoms based on their dynamics in supercooled liquid and glassy states of a 2D monatomic system with a double-well Lennard-Jones-Gauss (LJG) interaction potential, we find a new scenario of dynamical heterogeneity. Atoms with the same or very close mobility have a tendency to aggregate into clusters. The number of atoms with high mobility (and size of their clusters) increases with decreasing temperature passing over a maximum before decreasing down to zero. Position of the peak moves toward a lower temperature if mobility of atoms in clusters is lower together with an enhancement of height of the peak. In contrast, the number of atoms with very low mobility or solidlike atoms (and size of their clusters) has a tendency to increase with decreasing temperature and then it suddenly increases in the vicinity of the glass transition temperature leading to the formation of a glassy state. A sudden increase in the number of strongly correlated solidlike atoms in the vicinity of a glass transition temperature (Tg) may be an origin of a drastical increase in viscosity of the glass-forming systems approaching the glass transition. In fact, we find that the diffusion coefficient decays exponentially with a fraction of solidlike atoms exhibiting a sudden decrease in the vicinity of the glass transition region.

Relationship between dynamic infrared thermal images and blood perfusion rate of the tongue in anaemia patients

NASA Astrophysics Data System (ADS)

Xie, Haiwei; Zhang, Yan

2018-03-01

The relationship between dynamic infrared (IR) thermal images and blood perfusion rate of the tongues of anaemia patients was investigated. Blood perfusion rates at multiple locations on the tongues of 62 anaemia patients and 70 control subjects were measured. For both groups of subjects, dynamic IR thermal images were also recorded within 16 s after the mouth opened. The results showed that the blood perfusion rates at different sites (apex, middle, left side and right side) on the tongues in anaemia patients (3.49, 3.71, 3.85 and 3.77 kg/s m-3) were significantly lower than those at the corresponding sites in control subjects (4.45, 4.66, 4.81 and 4.70 kg/s m-3). After the mouth opened, the tongue temperature decreased more rapidly in anaemia patients than in control subjects. To analyse the heat transfer mechanism, a transient heat transfer model of the tongue was developed. The tongue temperatures in anaemia patients and control subjects were calculated using this model and compared to the tongue temperatures measured by the IR thermal imager. The relationship between the tongue surface temperature and the tongue blood perfusion rate was analysed. The simulation results indicated that the low blood perfusion rate and the correlated changes in anaemia patients can cause faster temperature decreases of the tongue surface.

The interplay of protein and solvent picosecond dynamics: Experimental and theoretical studies

NASA Astrophysics Data System (ADS)

He, Yunfen

Terahertz gap is located between microwaves and infrared. THz-TDS is based on the generation of subpicosecond terahertz pulses using ultrashort laser pulses with pulse durations of a few femtoseconds. From the spectroscopic point of view terahertz radiation excites the low frequency vibrations of molecules. Terahertz spectroscopy provides a new way to study protein dynamics in this critical frequency range. The strong temperature dependence of molecular flexibility near 200 K for proteins and polynucleotides hydrated above 30% by weight, dynamical transition, is one of the most significant phenomena of biomolecular dynamics. Measurements of the dynamical transition were performed for native, fully denatured and unstructured polypeptides using THz-TDS. The results reveal that the dynamical transition is independent of either tertiary or secondary structure. The transition are also found for shorter chain alanine peptides down to penta-alanine, which indicates that a quantitative predictive theory for the temperature dependence lies in the understanding of the interaction of the side chains of the poly peptide or poly nucleotide with the biological water. The far infrared vibrational modes can be calculated using harmonic or anharmonic normal mode analysis, and the resulting Density of States (DOS) strongly resembles the measured absorbance. A large contrast in the terahertz dielectric response between oxidized and reduced cytochrome c has lready been observed experimentally. This large contrast has been associated with a change in the collective structural motions that related to protein flexibility. Molecular simulation results from quasiharmonic analysis and dipole-dipole correlation analysis are compared with the measurements to determine the relative contribution of correlated motions and diffusive motions to the measured dielectric response. The measured hydration dependence is reproduced by hydration dependence of quasiharmonic normal modes, but these modes calculations do not reproduce the oxidation dependence. Whereas dipole-dipole correlation analysis reproduces the oxidation dependence at the lowest hydration level, but surprisingly do not capture the hydration dependence. These results suggest that the hydration dependence in the THz response does in fact arise from changes in the vibrational modes, and the oxidation dependence arises from relaxational motions.

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.

Airflow analyses using thermal imaging in Arizona's Meteor Crater as part of METCRAX II

NASA Astrophysics Data System (ADS)

Grudzielanek, A. Martina; Vogt, Roland; Cermak, Jan; Maric, Mateja; Feigenwinter, Iris; Whiteman, C. David; Lehner, Manuela; Hoch, Sebastian W.; Krauß, Matthias G.; Bernhofer, Christian; Pitacco, Andrea

2016-04-01

In October 2013 the second Meteor Crater Experiment (METCRAX II) took place at the Barringer Meteorite Crater (aka Meteor Crater) in north central Arizona, USA. Downslope-windstorm-type flows (DWF), the main research objective of METCRAX II, were measured by a comprehensive set of meteorological sensors deployed in and around the crater. During two weeks of METCRAX II five infrared (IR) time lapse cameras (VarioCAM® hr research & VarioCAM® High Definition, InfraTec) were installed at various locations on the crater rim to record high-resolution images of the surface temperatures within the crater from different viewpoints. Changes of surface temperature are indicative of air temperature changes induced by flow dynamics inside the crater, including the DWF. By correlating thermal IR surface temperature data with meteorological sensor data during intensive observational periods the applicability of the IR method of representing flow dynamics can be assessed. We present evaluation results and draw conclusions relative to the application of this method for observing air flow dynamics in the crater. In addition we show the potential of the IR method for METCRAX II in 1) visualizing airflow processes to improve understanding of these flows, and 2) analyzing cold-air flows and cold-air pooling.

Integrating Climate Science, Marine Ecology, and Fisheries Economics to Predict the Effects of Climate Change on New England lobster Fisheries

NASA Astrophysics Data System (ADS)

Le Bris, A.; Pershing, A. J.; Holland, D. S.; Mills, K.; Sun, C. H. J.

2016-02-01

The Gulf of Maine and the northwest Atlantic shelf have experienced one of the fastest warming rates of the global ocean over the past decade, and concerns are growing about the long-term sustainability of the fishing industries in the region. The lucrative American lobster fishery occurs over a steep temperature gradient, providing a unique opportunity to evaluate the consequences of climate change and variability on marine socio-ecological systems. This study aims at developing an integrated climate, population dynamics, and fishery economics model to predict consequences of climate change on the American lobster fishery. In this talk, we first describe a mechanistic model that combines life-history theory and a size-spectrum approach to simulate the dynamics of the population. Results show that as temperature increases, early growth rate and predation on small individuals increases, while size-at-maturity, maximum length and predation on large individuals decreases, resulting in a lower recruitment in the southern New-England and higher recruitment in the northern Gulf of Maine. Second, we present an integrated fishery and economic module that links temperature to landings and price through its influence on catchability and abundance. Preliminary results show that temperature is positively correlated with landings and negatively correlated with price in the Gulf of Maine. Finally, we discuss how model simulations under various fishing effort, market and climate scenarios can be used to identify adaptation opportunities to improve the resilience of the fishery to climate change.

Atlantic Multidecadal Oscillation footprint on global high cloud cover

NASA Astrophysics Data System (ADS)

Vaideanu, Petru; Dima, Mihai; Voiculescu, Mirela

2017-12-01

Due to the complexity of the physical processes responsible for cloud formation and to the relatively short satellite database of continuous data records, cloud behavior in a warming climate remains uncertain. Identifying physical links between climate modes and clouds would contribute not only to a better understanding of the physical processes governing their formation and dynamics, but also to an improved representation of the clouds in climate models. Here, we identify the global footprint of the Atlantic Multidecadal Oscillation (AMO) on high cloud cover, with focus on the tropical and North Atlantic, tropical Pacific and on the circum-Antarctic sector. In the tropical band, the sea surface temperature (SST) and high cloud cover (HCC) anomalies are positively correlated, indicating a dominant role played by convection in mediating the influence of the AMO-related SST anomalies on the HCC field. The negative SST-HCC correlation observed in North Atlantic could be explained by the reduced meridional temperature gradient induced by the AMO positive phase, which would be reflected in less storms and negative HCC anomalies. A similar negative SST-HCC correlation is observed around Antarctica. The corresponding negative correlation around Antarctica could be generated dynamically, as a response to the intensified upward motion in the Ferrel cell. Despite the inherent imperfection of the observed and reanalysis data sets, the AMO footprint on HCC is found to be robust to the choice of dataset, statistical method, and specific time period considered.

Why many polymers are so fragile: A new perspective

DOE PAGES

Dalle-Ferrier, C.; Kisliuk, A.; Hong, L.; ...

2016-10-21

Many polymers exhibit much steeper temperature dependence of their structural relaxation time (higher fragility) than liquids of small molecules, and the mechanism of this unusually high fragility in polymers remains a puzzle. To reveal additional hints for understanding the underlying mechanism, we analyzed correlation of many properties of polymers to their fragility on example of model polymer polystyrene with various molecular weights (MWs). Here, we demonstrate that these correlations work for short chains (oligomers), but fail progressively with increase in MW. Our surprising discovery is that the steepness of the temperature dependence (fragility) of the viscosity that is determined bymore » chain relaxation follows the correlations at all molecular weights. These results suggest that the molecular level relaxation still follows the behavior usual for small molecules even in polymers, and its fragility (chain fragility) falls in the range usual for molecular liquids. It is the segmental relaxation that has this unusually high fragility. We also speculate that many polymers cannot reach an ergodic state on the time scale of segmental dynamics due to chain connectivity and rigidity. This leads to sharper decrease in accessible configurational entropy upon cooling and results in steeper temperature dependence of segmental relaxation. Our proposed scenario provides a new important insight into the specifics of polymer dynamics: the role of ergodicity time and length scale. At the end, we suggest that a similar scenario can be applicable also to other molecular systems with slow intra-molecular degrees of freedom and to chemically complex systems where the time scale of chemical fluctuations can be longer than the time scale of structural relaxation.« less

Why many polymers are so fragile: A new perspective

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

Dalle-Ferrier, C.; Kisliuk, A.; Hong, L.

Many polymers exhibit much steeper temperature dependence of their structural relaxation time (higher fragility) than liquids of small molecules, and the mechanism of this unusually high fragility in polymers remains a puzzle. To reveal additional hints for understanding the underlying mechanism, we analyzed correlation of many properties of polymers to their fragility on example of model polymer polystyrene with various molecular weights (MWs). Here, we demonstrate that these correlations work for short chains (oligomers), but fail progressively with increase in MW. Our surprising discovery is that the steepness of the temperature dependence (fragility) of the viscosity that is determined bymore » chain relaxation follows the correlations at all molecular weights. These results suggest that the molecular level relaxation still follows the behavior usual for small molecules even in polymers, and its fragility (chain fragility) falls in the range usual for molecular liquids. It is the segmental relaxation that has this unusually high fragility. We also speculate that many polymers cannot reach an ergodic state on the time scale of segmental dynamics due to chain connectivity and rigidity. This leads to sharper decrease in accessible configurational entropy upon cooling and results in steeper temperature dependence of segmental relaxation. Our proposed scenario provides a new important insight into the specifics of polymer dynamics: the role of ergodicity time and length scale. At the end, we suggest that a similar scenario can be applicable also to other molecular systems with slow intra-molecular degrees of freedom and to chemically complex systems where the time scale of chemical fluctuations can be longer than the time scale of structural relaxation.« less

Droughts in Amazonia: Spatiotemporal Variability, Teleconnections, and Seasonal Predictions

NASA Astrophysics Data System (ADS)

Lima, Carlos H. R.; AghaKouchak, Amir

2017-12-01

Most Amazonia drought studies have focused on rainfall deficits and their impact on river discharges, while the analysis of other important driver variables, such as temperature and soil moisture, has attracted less attention. Here we try to better understand the spatiotemporal dynamics of Amazonia droughts and associated climate teleconnections as characterized by the Palmer Drought Severity Index (PDSI), which integrates information from rainfall deficit, temperature anomalies, and soil moisture capacity. The results reveal that Amazonia droughts are most related to one dominant pattern across the entire region, followed by two seesaw kind of patterns: north-south and east-west. The main two modes are correlated with sea surface temperature (SST) anomalies in the tropical Pacific and Atlantic oceans. The teleconnections associated with global SST are then used to build a seasonal forecast model for PDSI over Amazonia based on predictors obtained from a sparse canonical correlation analysis approach. A unique feature of the presented drought prediction method is using only a few number of predictors to avoid excessive noise in the predictor space. Cross-validated results show correlations between observed and predicted spatial average PDSI up to 0.60 and 0.45 for lead times of 5 and 9 months, respectively. To the best of our knowledge, this is the first study in the region that, based on cross-validation results, leads to appreciable forecast skills for lead times beyond 4 months. This is a step forward in better understanding the dynamics of Amazonia droughts and improving risk assessment and management, through improved drought forecasting.

Impacts of elevated terrestrial nutrient loads and temperature on pelagic food-web efficiency and fish production.

PubMed

Lefébure, R; Degerman, R; Andersson, A; Larsson, S; Eriksson, L-O; Båmstedt, U; Byström, P

2013-05-01

Both temperature and terrestrial organic matter have strong impacts on aquatic food-web dynamics and production. Temperature affects vital rates of all organisms, and terrestrial organic matter can act both as an energy source for lower trophic levels, while simultaneously reducing light availability for autotrophic production. As climate change predictions for the Baltic Sea and elsewhere suggest increases in both terrestrial matter runoff and increases in temperature, we studied the effects on pelagic food-web dynamics and food-web efficiency in a plausible future scenario with respect to these abiotic variables in a large-scale mesocosm experiment. Total basal (phytoplankton plus bacterial) production was slightly reduced when only increasing temperatures, but was otherwise similar across all other treatments. Separate increases in nutrient loads and temperature decreased the ratio of autotrophic:heterotrophic production, but the combined treatment of elevated temperature and terrestrial nutrient loads increased both fish production and food-web efficiency. CDOM: Chl a ratios strongly indicated that terrestrial and not autotrophic carbon was the main energy source in these food webs and our results also showed that zooplankton biomass was positively correlated with increased bacterial production. Concomitantly, biomass of the dominant calanoid copepod Acartia sp. increased as an effect of increased temperature. As the combined effects of increased temperature and terrestrial organic nutrient loads were required to increase zooplankton abundance and fish production, conclusions about effects of climate change on food-web dynamics and fish production must be based on realistic combinations of several abiotic factors. Moreover, our results question established notions on the net inefficiency of heterotrophic carbon transfer to the top of the food web. © 2013 Blackwell Publishing Ltd.

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

Tang, Zhoufei; Ouyang, Xiaolong; Gong, Zhihao

An extended hierarchy equation of motion (HEOM) is proposed and applied to study the dynamics of the spin-boson model. In this approach, a complete set of orthonormal functions are used to expand an arbitrary bath correlation function. As a result, a complete dynamic basis set is constructed by including the system reduced density matrix and auxiliary fields composed of these expansion functions, where the extended HEOM is derived for the time derivative of each element. The reliability of the extended HEOM is demonstrated by comparison with the stochastic Hamiltonian approach under room-temperature classical ohmic and sub-ohmic noises and the multilayermore » multiconfiguration time-dependent Hartree theory under zero-temperature quantum ohmic noise. Upon increasing the order in the hierarchical expansion, the result obtained from the extended HOEM systematically converges to the numerically exact answer.« less

Statistical errors in molecular dynamics averages

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

Schiferl, S.K.; Wallace, D.C.

1985-11-15

A molecular dynamics calculation produces a time-dependent fluctuating signal whose average is a thermodynamic quantity of interest. The average of the kinetic energy, for example, is proportional to the temperature. A procedure is described for determining when the molecular dynamics system is in equilibrium with respect to a given variable, according to the condition that the mean and the bandwidth of the signal should be sensibly constant in time. Confidence limits for the mean are obtained from an analysis of a finite length of the equilibrium signal. The role of serial correlation in this analysis is discussed. The occurence ofmore » unstable behavior in molecular dynamics data is noted, and a statistical test for a level shift is described.« less

Rigidity and soft percolation in the glass transition of an atomistic model of ionic liquid, 1-ethyl-3-methyl imidazolium nitrate, from molecular dynamics simulations—Existence of infinite overlapping networks in a fragile ionic liquid

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

Habasaki, Junko, E-mail: habasaki.j.aa@m.titech.ac.jp; Ngai, K. L.

The typical ionic liquid, 1-ethyl-3-methyl imidazolium nitrate (EMIM-NO{sub 3}), was examined by molecular dynamics simulations of an all-atomistic model to show the characteristics of networks of cages and/or bonds in the course of vitrification of this fragile glass-former. The system shows changes of dynamics at two characteristic temperatures, T{sub B} (or T{sub c}) and the glass transition temperature T{sub g}, found in other fragile glass forming liquids [K. L. Ngai and J. Habasaki, J. Chem. Phys. 141, 114502 (2014)]. On decreasing temperature, the number of neighboring cation-anion pairs, N{sub B}, within the first minimum of the pair correlation function, g(r){submore » min}, increases. On crossing T{sub B} (>T{sub g}), the system volume and diffusion coefficient both show changes in temperature dependence, and as usual at T{sub g}. The glass transition temperature, T{sub g}, is characterized by the saturation of the total number of “bonds,” N{sub B} and the corresponding decrease in degree of freedom, F = [(3N − 6) − N{sub B}], of the system consisting of N particles. Similar behavior holds for the other ion-ion pairs. Therefore, as an alternative, the dynamics of glass transition can be interpreted conceptually by rigidity percolation. Before saturation occurring at T{sub g}, the number of bonds shows a remarkable change at around T{sub B}. This temperature is associated with the disappearance of the loosely packed coordination polyhedra of anions around cation (or vice versa), related to the loss of geometrical freedom of the polyhedra, f{sub g}, of each coordination polyhedron, which can be defined by f{sub g} = [(3N{sub V} − 6) − N{sub b}]. Here, 3N{sub v} is the degree of freedom of N{sub V} vertices of the polyhedron, and N{sub b} is number of fictive bonds. The packing of polyhedra is characterized by the soft percolation of cages, which allows further changes with decreasing temperature. The power spectrum of displacement of the central ion in the cage is found to be correlated with the fluctuation of N{sub b} of cation-cation (or anion-anion) pairs in the polyhedron, although the effect from the coordination shells beyond the neighboring ions is not negligible.« less

Structural and dynamical properties of the porins OmpF and OmpC: insights from molecular simulations

NASA Astrophysics Data System (ADS)

Kumar, Amit; Hajjar, Eric; Ruggerone, Paolo; Ceccarelli, Matteo

2010-11-01

In this paper we investigate the structural and dynamical properties of the two major porins (OmpF and OmpC) in Escherichia coli, using molecular dynamics (MD) simulations. In particular we characterized the atomic fluctuations, correlated motions, temperature dependence, solvent-accessible cross-sectional area and water dynamics in the key regions of the two channels. Our in-depth analysis allows us to highlight the importance of both the key conserved and substituted residues between OmpF and OmpC. The latter is characterized by a narrower and longer constriction region with respect to OmpF. OmpC also showed a higher stability upon increasing temperature. We then present the results of transport properties by using accelerated MD simulations to probe the diffusion of norfloxacin (a fluoroquinolone antibiotic) through the two porins OmpF/OmpC. Our study constitutes a step forward towards understanding the structure-function relationship of the two porins' channels. This will benefit the research of antibacterials with improved permeation properties and nanopores that aim to use these porins as sensing systems.

Nonlocal Gilbert damping tensor within the torque-torque correlation model

NASA Astrophysics Data System (ADS)

Thonig, Danny; Kvashnin, Yaroslav; Eriksson, Olle; Pereiro, Manuel

2018-01-01

An essential property of magnetic devices is the relaxation rate in magnetic switching, which depends strongly on the damping in the magnetization dynamics. It was recently measured that damping depends on the magnetic texture and, consequently, is a nonlocal quantity. The damping enters the Landau-Lifshitz-Gilbert equation as the phenomenological Gilbert damping parameter α , which does not, in a straightforward formulation, account for nonlocality. Efforts were spent recently to obtain Gilbert damping from first principles for magnons of wave vector q . However, to the best of our knowledge, there is no report about real-space nonlocal Gilbert damping αi j. Here, a torque-torque correlation model based on a tight-binding approach is applied to the bulk elemental itinerant magnets and it predicts significant off-site Gilbert damping contributions, which could be also negative. Supported by atomistic magnetization dynamics simulations, we reveal the importance of the nonlocal Gilbert damping in atomistic magnetization dynamics. This study gives a deeper understanding of the dynamics of the magnetic moments and dissipation processes in real magnetic materials. Ways of manipulating nonlocal damping are explored, either by temperature, materials doping, or strain.

Thermodynamic precursors, liquid-liquid transitions, dynamic and topological anomalies in densified liquid germania

NASA Astrophysics Data System (ADS)

Pacaud, F.; Micoulaut, M.

2015-08-01

The thermodynamic, dynamic, structural, and rigidity properties of densified liquid germania (GeO2) have been investigated using classical molecular dynamics simulation. We construct from a thermodynamic framework an analytical equation of state for the liquid allowing the possible detection of thermodynamic precursors (extrema of the derivatives of the free energy), which usually indicate the possibility of a liquid-liquid transition. It is found that for the present germania system, such precursors and the possible underlying liquid-liquid transition are hidden by the slowing down of the dynamics with decreasing temperature. In this respect, germania behaves quite differently when compared to parent tetrahedral systems such as silica or water. We then detect a diffusivity anomaly (a maximum of diffusion with changing density/volume) that is strongly correlated with changes in coordinated species, and the softening of bond-bending (BB) topological constraints that decrease the liquid rigidity and enhance transport. The diffusivity anomaly is finally substantiated from a Rosenfeld-type scaling law linked to the pair correlation entropy, and to structural relaxation.

Low-temperature methyl group dynamics of hexamethylbenzene in crystalline and glassy matrices as studied by 2H NMR

NASA Astrophysics Data System (ADS)

Börner, K.; Diezemann, G.; Rössler, E.; Vieth, H. M.

1991-07-01

2H NMR spectra of hexamethylbenzene (HMB) in protonated crystalline and amorphous matrices at low temperatures are presented. All spectra reveal lineshape changes which can be attributed to methyl group tunnelling. Compared to neat HMB, a drastic increase of the tunnelling frequency is found for all systems. This indicates that the hindering potential originates predominantly from intermolecular forces. We studied the temperature dependence of these spectra and the spin-lattice relaxation in order to exclude a distribution of motional correlation times describing a thermally activated process. In addition, we find a distortion of the methyl tetrahedron.

Measuring effective temperatures in a generalized Gibbs ensemble

NASA Astrophysics Data System (ADS)

Foini, Laura; Gambassi, Andrea; Konik, Robert; Cugliandolo, Leticia F.

2017-05-01

The local physical properties of an isolated quantum statistical system in the stationary state reached long after a quench are generically described by the Gibbs ensemble, which involves only its Hamiltonian and the temperature as a parameter. If the system is instead integrable, additional quantities conserved by the dynamics intervene in the description of the stationary state. The resulting generalized Gibbs ensemble involves a number of temperature-like parameters, the determination of which is practically difficult. Here we argue that in a number of simple models these parameters can be effectively determined by using fluctuation-dissipation relationships between response and correlation functions of natural observables, quantities which are accessible in experiments.

Low temperature impact toughness of the main gas pipeline steel after long-term degradation

NASA Astrophysics Data System (ADS)

Maruschak, Pavlo O.; Danyliuk, Iryna M.; Bishchak, Roman T.; Vuherer, Tomaž

2014-12-01

The correlation of microstructure, temperature and Charpy V-notch impact properties of a steel 17G1S pipeline steel was investigated in this study. Within the concept of physical mesomechanics, the dynamic failure of specimens is represented as a successive process of the loss of shear stability, which takes place at different structural/scale levels of the material. Characteristic stages are analyzed for various modes of failure, moreover, typical levels of loading and oscillation periods, etc. are determined. Relations between low temperature derived through this test, microstructures and Charpy (V-notch) toughness test results are also discussed in this paper.

Application of ultra-small-angle X-ray scattering / X-ray photon correlation spectroscopy to relate equilibrium or non-equilibrium dynamics to microstructure

NASA Astrophysics Data System (ADS)

Allen, Andrew; Zhang, Fan; Levine, Lyle; Ilavsky, Jan

2013-03-01

Ultra-small-angle X-ray scattering (USAXS) can probe microstructures over the nanometer-to-micrometer scale range. Through use of a small instrument entrance slit, X-ray photon correlation spectroscopy (XPCS) exploits the partial coherence of an X-ray synchrotron undulator beam to provide unprecedented sensitivity to the dynamics of microstructural change. In USAXS/XPCS studies, the dynamics of local structures in a scale range of 100 nm to 1000 nm can be related to an overall hierarchical microstructure extending from 1 nm to more than 1000 nm. Using a point-detection scintillator mode, the equilibrium dynamics at ambient temperature of small particles (which move more slowly than nanoparticles) in aqueous suspension have been quantified directly for the first time. Using a USAXS-XPCS scanning mode for non-equilibrium dynamics incipient processes within dental composites have been elucidated, prior to effects becoming detectable using any other technique. Use of the Advanced Photon Source, an Office of Science User Facility operated for the United States Department of Energy (U.S. DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357.

Elucidating the correlation between morphology and ion dynamics in polymerized ionic liquids.

NASA Astrophysics Data System (ADS)

Heres, Maximilian; Cosby, Tyler; Iacob, Ciprian; Runt, James; Benson, Roberto; Liu, Hongjun; Paddison, Stephen; Sangoro, Joshua

Charge transport and dynamics are investigated for a series of poly-ammonium and poly-imidazolium-based polymerized ionic liquids (polyIL) with a common bis(trifluoromethylsulfonyl)imide anion using broadband dielectric spectroscopy and temperature modulated differential scanning calorimetry. A significant enhancement of the Tg independent ionic conductivity is observed for ammonium based polyIL with shorter pendant groups, in comparison to imidazolium based systems. These results emphasize the importance of polymer backbone spacing as well as counter-ion size on ionic conductivity in polymerized ionic liquids. NSF DMR 1508394.

Equilibration and nonclassicality of a double-well potential

NASA Astrophysics Data System (ADS)

Campbell, Steve; de Chiara, Gabriele; Paternostro, Mauro

2016-01-01

A double well loaded with bosonic atoms represents an ideal candidate to simulate some of the most interesting aspects in the phenomenology of thermalisation and equilibration. Here we report an exhaustive analysis of the dynamics and steady state properties of such a system locally in contact with different temperature reservoirs. We show that thermalisation only occurs ‘accidentally’. We further examine the nonclassical features and energy fluxes implied by the dynamics of the double-well system, thus exploring its finite-time thermodynamics in relation to the settlement of nonclassical correlations between the wells.

Bi-local holography in the SYK model: Perturbations

DOE PAGES

Jevicki, Antal; Suzuki, Kenta

2016-11-08

We continue the study of the Sachdev-Ye-Kitaev model in the Large N limit. Following our formulation in terms of bi-local collective fields with dynamical reparametrization symmetry, we perform perturbative calculations around the conformal IR point. As a result, these are based on an ε expansion which allows for analytical evaluation of correlators and finite temperature quantities.

Spatial and temporal variation of correlation between the Arctic total ozone and atmospheric temperature

NASA Astrophysics Data System (ADS)

Huang, Fuxiang; Ren, suling; Han, Shuangshuang; Zheng, xiangdong; Deng, xuejiao

2017-04-01

Daily total ozone and atmospheric temperature profile data in 2015 from the AIRS are used to investigate the spatial and temporal variation of the correlation between the Arctic atmospheric ozone and temperature. In the study, 11 lays atmospheric temperature profiles from the troposphere to the stratosphere are investigated. These layer heights are 20, 50, 70, 100, 200, 250, 300, 400, 500, 600 and 700 hPa respectively. The results show that a significant seasonal split exists in the correlation between the Arctic ozone and atmospheric temperature. Figure 1 shows the spatial and temporal variation of the coefficient between the atmospheric ozone and temperature at 50hPa. It can be seen from the figure that an obvious spatiotemporal difference exists in the correlation between the Arctic total ozone and atmospheric temperature in the lower stratosphere. First, the seasonal difference is very remarkable, which is shown as a significant positive correlation in most regions during winter and summer, while no correlation in the majority of regions occurs during spring and autumn, with a weak positive or negative correlation in a small number regions. Second, the spatial differences are also very obvious. The summer maximum correlation coefficient occurs in the Barents Sea and other locations at 0.8 and above, while the winter maximum occurs in the Baffin Bay area at 0.6 to 0.8. However, in a small number of regions, such as the land to the west of the Bering Strait in winter and the Arctic Ocean core area in summer, the correlation coefficients were unable to pass the significance test to show no correlation. At the same time, in spring and autumn, a positive correlation only occurs over a few low-latitude land areas, while over other Arctic areas, weak negative correlation exists. The differences in horizontal position are clearly related to the land-sea distribution, underlying surface characteristics, glacial melting, and other factors. In the troposphere, the ozone and temperature have a strong negative correlation in spring and autumn, while presenting a weak negative correlation or no correlation in winter and summer. Figure 2 shows the spatial and temporal variation of the correlation coefficient between the atmospheric ozone and temperature at 500hPa. From figure 2, it can be seen that in the Arctic troposphere, the atmospheric ozone and tropospheric temperature mainly have a negative correlation. In winter and summer, a weak negative correlation is shown overall, but more than a third of the regions show no correlation. In spring, the negative correlation is the strongest between the ozone and temperature. Especially in Greenland - Queen Elizabeth Islands and southern New Siberian Islands, the correlation is the highest, with a correlation coefficient of -0.9 and above, followed by a negative correlation in autumn. Except for a small number of low-latitude scattered regions with weak correlation, the correlation coefficients of most regions are ranged between -0.5 and -0.7. At 300 hPa near the tropopause, the horizontal distribution and seasonal change of the correlation between the Arctic total ozone and atmospheric temperature are as shown in Fig. 3.At the height near the Arctic tropopause, the atmospheric ozone mainly has no correlation to temperature, especially in winter and summer, when no correlation exists in the majority of regions, while weak positive or negative correlation occurs in a small number of areas. In the majority of regions during spring, a weak negative correlation is shown, while no correlation appears in Western Greenland - Queen Elizabeth Islands. In autumn, most regions show no correlation, while weak negative correlation is presented in Eastern Greenland, Norwegian Sea - Barents Sea, and other locations. From figure 1-3, we can see a significant difference exists from the common law of positive correlation in the lower stratosphere and negative correlation in the troposphere at mid-low latitudes. The Arctic atmospheric ozone has a relation with temperature, showing significant spatial and temporal variation characteristics. In the stratosphere, winter and summer atmospheric temperatures mainly have a positive correlation to ozone. The summer maximum occurs in the Barents Sea to achieve 0.8 and above, while the winter maximum is 0.6 to 0.8 in the Baffin Bay area. In the troposphere, the autumn and spring atmospheric temperatures mainly have a negative correlation to the ozone. The spring correlation coefficient in Greenland to the Queen Elizabeth Islands reaches up to -0.9 and above, while the autumn value is -0.5 to -0.7. At about 300 hPa, the tropopause value is reduced to 0, and further decreased in the troposphere, to show a strong negative correlation. Based on the comprehensive analysis of various influence factors, the possible action mechanism of the spatiotemporal variation pattern of the correlation between the Arctic atmospheric ozone and temperature is discussed based on the seasonal differences of various influence factors. The spatial and temporal variation characteristics of the correlation between the Arctic atmospheric ozone and temperature are determined by the seasonal variation of various influencing factors of the Arctic atmospheric ozone and temperature. These factors include the atmospheric heating effect from the ozone matching with the Arctic sunshine conditions, the influence of dynamic delivery on the ozone and heat, the impact of underlying-surface glacial melting on atmospheric radiation and heat budget, and so on. At different heights in each season, the different effects from all kinds of factors on the ozone and temperature determine the spatiotemporal variation of the correlation between the ozone and temperature.

Contact angle of sessile drops in Lennard-Jones systems.

PubMed

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

2014-11-18

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

Characterization of dynamics in complex lyophilized formulations: I. Comparison of relaxation times measured by isothermal calorimetry with data estimated from the width of the glass transition temperature region.

PubMed

Chieng, Norman; Mizuno, Masayasu; Pikal, Michael

2013-10-01

The purposes of this study are to characterize the relaxation dynamics in complex freeze dried formulations and to investigate the quantitative relationship between the structural relaxation time as measured by thermal activity monitor (TAM) and that estimated from the width of the glass transition temperature (ΔT(g)). The latter method has advantages over TAM because it is simple and quick. As part of this objective, we evaluate the accuracy in estimating relaxation time data at higher temperatures (50 °C and 60 °C) from TAM data at lower temperature (40 °C) and glass transition region width (ΔT(g)) data obtained by differential scanning calorimetry. Formulations studied here were hydroxyethyl starch (HES)-disaccharide, HES-polyol, and HES-disaccharide-polyol at various ratios. We also re-examine, using TAM derived relaxation times, the correlation between protein stability (human growth hormone, hGH) and relaxation times explored in a previous report, which employed relaxation time data obtained from ΔT(g). Results show that most of the freeze dried formulations exist in single amorphous phase, and structural relaxation times were successfully measured for these systems. We find a reasonably good correlation between TAM measured relaxation times and corresponding data obtained from estimates based on ΔT(g), but the agreement is only qualitative. The comparison plot showed that TAM data are directly proportional to the 1/3 power of ΔT(g) data, after correcting for an offset. Nevertheless, the correlation between hGH stability and relaxation time remained qualitatively the same as found with using ΔT(g) derived relaxation data, and it was found that the modest extrapolation of TAM data to higher temperatures using ΔT(g) method and TAM data at 40 °C resulted in quantitative agreement with TAM measurements made at 50 °C and 60 °C, provided the TAM experiment temperature, is well below the Tg of the sample. Copyright © 2013 Elsevier B.V. All rights reserved.

Monitoring the dynamics of miscible P3HT:PCBM blends: A quasi elastic neutron scattering study of organic photovoltaic active layers

DOE PAGES

Etampawala, Thusitha; Ratnaweera, Dilru; Morgan, Brian; ...

2015-02-02

Our work reports on the detailed molecular dynamic behavior of miscible blends of Poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and their pure counterparts by quasi-elastic neutron scattering measurements (QENS). The study provides the measure of relaxation processes on pico-to-nanosecond time scales. A single relaxation process was observed in pure P3HT and PCBM while two relaxation processes, one fast and one slow, were observed in the blends. The fast process was attributed to the dynamics of P3HT while the slow process was correlated to the dynamics of PCBM. The results show that the relaxation process is a balance betweenmore » two opposing effects: increased mobility due to thermal activation of P3HT molecules and decrease mobility due to the presence of PCBM which is correlated to the percent crystallinity of P3HT and local packing density of PCBM in the amorphous phase. The threshold for the domination of the thermally activated relaxation is between 5 and 9 vol.% of PCBM loading. Two distinct spatial dependences of the relaxation processes, in which the crossover length scale depends neither on temperature nor composition, were observed for all the samples. They were attributed to the collective motions of the hexyl side chains and the rotational motions of the C-C single bonds of the side chains. Finally, these results provide an understanding of the effects of PCBM loading and temperature on the dynamics of the polymer-fullerene blends which provides a tool to optimize the efficiency of charge carrier and exciton transport within the organic photovoltaic (OPV) active layer to improve the high performance of organic solar cells.« less

Exact Open Quantum System Dynamics Using the Hierarchy of Pure States (HOPS).

PubMed

Hartmann, Richard; Strunz, Walter T

2017-12-12

We show that the general and numerically exact Hierarchy of Pure States method (HOPS) is very well applicable to calculate the reduced dynamics of an open quantum system. In particular, we focus on environments with a sub-Ohmic spectral density (SD) resulting in an algebraic decay of the bath correlation function (BCF). The universal applicability of HOPS, reaching from weak to strong coupling for zero and nonzero temperature, is demonstrated by solving the spin-boson model for which we find perfect agreement with other methods, each one suitable for a special regime of parameters. The challenges arising in the strong coupling regime are not only reflected in the computational effort needed for the HOPS method to converge but also in the necessity for an importance sampling mechanism, accounted for by the nonlinear variant of HOPS. In order to include nonzero-temperature effects in the strong coupling regime we found that it is highly favorable for the HOPS method to use the zero-temperature BCF and include temperature via a stochastic Hermitian contribution to the system Hamiltonian.

Boson peak dynamics of natural polymer starch investigated by terahertz time-domain spectroscopy and low-frequency Raman scattering

NASA Astrophysics Data System (ADS)

Terao, Wakana; Mori, Tatsuya; Fujii, Yasuhiro; Koreeda, Akitoshi; Kabeya, Mikitoshi; Kojima, Seiji

2018-03-01

Terahertz time-domain spectroscopy and low-frequency Raman scattering were performed on the natural polymer starch to investigate the boson peak (BP) dynamics. In the infrared spectrum, the BP was observed at 0.99 THz at the lowest temperature. Compared to the result from a previous study for vitreous glucose, both the frequency of the BP and absorption coefficient show lower values than those of the vitreous glucose. These behaviors originate from the longer correlation length of the medium-range order and lower concentration of hydroxyl groups in the starch. In the Raman spectrum, the BP was observed at 1.1 THz at room temperature, although the BP was not observed around room temperature due to the excess wing of the fast relaxation modes in the infrared spectrum. The temperature dependence of ε″(ν) during the heating process and cooling process shows a hysteresis below 230 K. During the heating process, kinks were observed at 140 K and 230 K. These kinks are attributed to the β-relaxation and the βwet-relaxation, respectively.

Condensation of collective charge ordering in chromium

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

Singer, A.; Marsh, M. J.; Dietze, S. H.

2015-03-01

We report on the dynamics of the structural order parameter in a chromium film using synchrotron radiation in response to photoinduced ultrafast excitations. Following transient optical excitations the effective lattice temperature of the film rises close to the Neel temperature and the charge-density wave (CDW) amplitude is reduced but does not appear to ever be fully destroyed. The persistence of the CDW diffraction signal demonstrates that the CDW, if destroyed by the laser pulse, must be reestablished within the 100-ps time resolution of the synchrotron x-ray pulses. Furthermore, at all times after photoexcitation, the CDW retains its low-temperature periodicity, rathermore » than regenerating with its high-temperature period shortly after photoexcitation. The long-term evolution shows that the CDW reverts to its ground state on a time scale of 370 +/- 40 ps. We attribute the apparent persistence of the CDW to the long-lived periodic lattice displacement in chromium. This study highlights the fundamental role of the lattice distortion and its impact on the recondensation dynamics of the charge ordered state in strongly correlated materials.« less

EFFECTS OF TRITIUM GAS EXPOSURE ON THE GLASS TRANSITION TEMPERATURE OF EPDM ELASTOMER AND ON THE CONDUCTIVITY OF POLYANILINE

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

Clark, E; Marie Kane, M

2008-12-12

Four formulations of EPDM (ethylene-propylene diene monomer) elastomer were exposed to tritium gas initially at one atmosphere and ambient temperature for between three and four months in closed containers. Material properties that were characterized include density, volume, mass, appearance, flexibility, and dynamic mechanical properties. The glass transition temperature was determined by analysis of the dynamic mechanical property data per ASTM standards. EPDM samples released significant amounts of gas when exposed to tritium, and the glass transition temperature increased by about 3 C. during the exposure. Effects of ultraviolet and gamma irradiation on the surface electrical conductivity of two types ofmore » polyaniline films are also documented as complementary results to planned tritium exposures. Future work will determine the effects of tritium gas exposure on the electrical conductivity of polyaniline films, to demonstrate whether such films can be used as a sensor to detect tritium. Surface conductivity was significantly reduced by irradiation with both gamma rays and ultraviolet light. The results of the gamma and UV experiments will be correlated with the tritium exposure results.« less

Longitudinal studies of Aedes aegypti (Diptera: Culicidae) in Thailand and Puerto Rico: population dynamics.

PubMed

Scott, T W; Morrison, A C; Lorenz, L H; Clark, G G; Strickman, D; Kittayapong, P; Zhou, H; Edman, J D

2000-01-01

Aspiration collections of adult Aedes aegypti (L.) were made weekly from inside and outside of houses for 3 yr in a rural Thai village (n = 9,637 females and n = 11,988 males) and for 2 yr in a residential section of San Juan, Puerto Rico (n = 5,941 females and n = 6,739 males). In Thailand, temperature and rainfall fell into distinct seasonal categories, but only temperature was correlated with fluctuations in female abundance. Average weekly temperature 6 wk before mosquitoes were collected and minimum weekly temperature during the week of collection provided the highest correlations with female abundance. Accounting for annual variation significantly improved Thai models of temperature and mosquito abundance. In Puerto Rico, temperature, but not rainfall, could be categorized into seasonal patterns. Neither was correlated with changes in female abundance. At both sites the vast majority of females were collected inside houses and most contained a blood meal. Most teneral females were collected outside. Wing length--an indicator of female size--and parity, egg development or engorgement status were not correlated, indicating that feeding success and survival were not influenced by female size. At both sites, females fed almost exclusively on human hosts (> or = 96%), a pattern that did not change seasonally. In Puerto Rico more nonhuman blood meals were detected in mosquitoes collected outside than inside houses; no such difference was detected in Thailand. Gut contents of dissected females indicated that females in the Thai population had a younger age distribution and fed more frequently on blood than did Ae. aegypti in Puerto Rico. Our results indicated that aspects of this species' biology can vary significantly from one location to another and 1 yr to the next.

Zircon, titanite, and apatite (U-Th)/He ages and age-eU correlations from the Fennoscandian Shield, southern Sweden

NASA Astrophysics Data System (ADS)

Guenthner, William R.; Reiners, Peter W.; Drake, Henrik; Tillberg, Mikael

2017-07-01

Craton cores far from plate boundaries have traditionally been viewed as stable features that experience minimal vertical motion over 100-1000 Ma time scales. Here we show that the Fennoscandian Shield in southeastern Sweden experienced several episodes of burial and exhumation from 1800 Ma to the present. Apatite, titanite, and zircon (U-Th)/He ages from surface samples and drill cores constrain the long-term, low-temperature history of the Laxemar region. Single grain titanite and zircon (U-Th)/He ages are negatively correlated (104-838 Ma for zircon and 160-945 Ma for titanite) with effective uranium (eU = U + 0.235 × Th), a measurement proportional to radiation damage. Apatite ages are 102-258 Ma and are positively correlated with eU. These correlations are interpreted with damage-diffusivity models, and the modeled zircon He age-eU correlations constrain multiple episodes of heating and cooling from 1800 Ma to the present, which we interpret in the context of foreland basin systems related to the Neoproterozoic Sveconorwegian and Paleozoic Caledonian orogens. Inverse time-temperature models constrain an average burial temperature of 217°C during the Sveconorwegian, achieved between 944 Ma and 851 Ma, and 154°C during the Caledonian, achieved between 366 Ma and 224 Ma. Subsequent cooling to near-surface temperatures in both cases could be related to long-term exhumation caused by either postorogenic collapse or mantle dynamics related to the final assembly of Rodinia and Pangaea. Our titanite He age-eU correlations cannot currently be interpreted in the same fashion; however, this study represents one of the first examples of a damage-diffusivity relationship in this system, which deserves further research attention.

Frontiers of two-dimensional correlation spectroscopy. Part 2. Perturbation methods, fields of applications, and types of analytical probes

NASA Astrophysics Data System (ADS)

Noda, Isao

2014-07-01

Noteworthy experimental practices, which are advancing forward the frontiers of the field of two-dimensional (2D) correlation spectroscopy, are reviewed with the focus on various perturbation methods currently practiced to induce spectral changes, pertinent examples of applications in various fields, and types of analytical probes employed. Types of perturbation methods found in the published literature are very diverse, encompassing both dynamic and static effects. Although a sizable portion of publications report the use of dynamic perturbatuions, much greater number of studies employ static effect, especially that of temperature. Fields of applications covered by the literature are also very broad, ranging from fundamental research to practical applications in a number of physical, chemical and biological systems, such as synthetic polymers, composites and biomolecules. Aside from IR spectroscopy, which is the most commonly used tool, many other analytical probes are used in 2D correlation analysis. The ever expanding trend in depth, breadth and versatility of 2D correlation spectroscopy techniques and their broad applications all point to the robust and healthy state of the field.

Distribution of temperature changes and neurovascular coupling in rat brain following 3,4-methylenedioxymethamphetamine (MDMA, "ecstasy") exposure.

PubMed

Coman, Daniel; Sanganahalli, Basavaraju G; Jiang, Lihong; Hyder, Fahmeed; Behar, Kevin L

2015-10-01

(+/-)3,4-methylenedioxymethamphetamine (MDMA, "ecstasy") is an abused psychostimulant that produces strong monoaminergic stimulation and whole-body hyperthermia. MDMA-induced thermogenesis involves activation of uncoupling proteins (UCPs), primarily a type specific to skeletal muscle (UCP-3) and absent from the brain, although other UCP types are expressed in the brain (e.g. thalamus) and might contribute to thermogenesis. Since neuroimaging of brain temperature could provide insights into MDMA action, we measured spatial distributions of systemically administered MDMA-induced temperature changes and dynamics in rat cortex and subcortex using a novel magnetic resonance method, Biosensor Imaging of Redundant Deviation in Shifts (BIRDS), with an exogenous temperature-sensitive probe (thulium ion and macrocyclic chelate 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetramethyl-1,4,7,10-tetraacetate (DOTMA(4-))). The MDMA-induced temperature rise was greater in the cortex than in the subcortex (1.6 ± 0.4 °C versus 1.3 ± 0.4 °C) and occurred more rapidly (2.0 ± 0.2 °C/h versus 1.5 ± 0.2 °C/h). MDMA-induced temperature changes and dynamics in the cortex and body were correlated, although the body temperature exceeded the cortex temperature before and after MDMA. Temperature, neuronal activity, and blood flow (CBF) were measured simultaneously in the cortex and subcortex (i.e. thalamus) to investigate possible differences of MDMA-induced warming across brain regions. MDMA-induced warming correlated with increases in neuronal activity and blood flow in the cortex, suggesting that the normal neurovascular response to increased neural activity was maintained. In contrast to the cortex, a biphasic relationship was seen in the subcortex (i.e. thalamus), with a decline in CBF as temperature and neural activity rose, transitioning to a rise in CBF for temperature above 37 °C, suggesting that MDMA affected CBF and neurovascular coupling differently in subcortical regions. Considering that MDMA effects on CBF and heat dissipation (as well as potential heat generation) may vary regionally, neuroprotection may require different cooling strategies. Copyright © 2015 John Wiley & Sons, Ltd.

Structural and Dynamical Properties of Alkaline Earth Metal Halides in Supercritical Water: Effect of Ion Size and Concentration.

PubMed

Keshri, Sonanki; Tembe, B L

2017-11-22

Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M 2+ -Cl - (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse situation is observed at room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.

[Soil respiration dynamics and its controlling factors of typical vegetation communities on meadow steppes in the western Songnen Plain].

PubMed

Wang, Ming; Liu, Xing-Tu; Li, Xiu-Jun; Zhang, Ji-Tao; Wang, Guo-Dong; Lu, Xin-Rui; Li, Xiao-Yu

2014-01-01

In order to accurately explore the soil respiration dynamics and its controlling factors of typical vegetation types in the western Songnen Plain, soil respiration rates of Chloris virgata, Puccinellia distans, Phragmites australis and Leymus chinensis communities were measured. The results showed that the diurnal curves of soil respiration rates of the four vegetation communities had simple peak values, which appeared at 11:00-15:00, and the valley values occurred at 21:00-1:00 or 3:00-5:00. The seasonal dynamic patterns of their soil respiration rates were similar, with the maximum (3.21-4.84 micromol CO2 x m(-2) x s(-1)) occurring in July and August and the minimum (0.46-1.51 micromol CO2 x m(-2) x s(-1)) in October. The soil respiration rates of the four vegetation communities had significant exponential correlations with ambient air temperature and soil temperature. Soil moisture, however, only played an important role in affecting the soil respiration rate of C. virgata community while air humidity near the soil surface was significantly correlated with the soil respiration rates of P. australis and L. chinensis communities. The soil salt contents seriously constrained the CO2 dioxide emission, and the soil pH, electrical conductivity (EC), exchangeable sodium percentage (ESP) could explain 87%-91% spatial variations of the soil respiration rate.

Sudden transition and sudden change from open spin environments

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

Hu, Zheng-Da; School of Science, Jiangnan University, Wuxi 214122; Xu, Jing-Bo, E-mail: xujb@zju.edu.cn

2014-11-15

We investigate the necessary conditions for the existence of sudden transition or sudden change phenomenon for appropriate initial states under dephasing. As illustrative examples, we study the behaviors of quantum correlation dynamics of two noninteracting qubits in independent and common open spin environments, respectively. For the independent environments case, we find that the quantum correlation dynamics is closely related to the Loschmidt echo and the dynamics exhibits a sudden transition from classical to quantum correlation decay. It is also shown that the sudden change phenomenon may occur for the common environment case and stationary quantum discord is found at themore » high temperature region of the environment. Finally, we investigate the quantum criticality of the open spin environment by exploring the probability distribution of the Loschmidt echo and the scaling transformation behavior of quantum discord, respectively. - Highlights: • Sudden transition or sudden change from open spin baths are studied. • Quantum discord is related to the Loschmidt echo in independent open spin baths. • Steady quantum discord is found in a common open spin bath. • The probability distribution of the Loschmidt echo is analyzed. • The scaling transformation behavior of quantum discord is displayed.« less

Dependence of Ion Dynamics on the Polymer Chain Length in Poly(ethylene oxide)-Based Polymer Electrolytes.

PubMed

Chattoraj, Joyjit; Knappe, Marisa; Heuer, Andreas

2015-06-04

It is known from experiments that in the polymer electrolyte system, which contains poly(ethylene oxide) chains (PEO), lithium-cations (Li(+)), and bis(trifluoromethanesulfonyl)imide-anions (TFSI(-)), the cation and the anion diffusion and the ionic conductivity exhibit a similar chain-length dependence: with increasing chain length, they start dropping steadily, and later, they saturate to constant values. These results are surprising because Li-cations are strongly correlated with the polymer chains, whereas TFSI-anions do not have such bonding. To understand this phenomenon, we perform molecular dynamics simulations of this system for four different polymer chain lengths. The diffusion results obtained from our simulations display excellent agreement with the experimental data. The cation transport model based on the Rouse dynamics can successfully quantify the Li-diffusion results, which correlates Li diffusion with the polymer center-of-mass motion and the polymer segmental motion. The ionic conductivity as a function of the chain length is then estimated based on the chain-length-dependent ion diffusion, which shows a temperature-dependent deviation for short chain lengths. We argue that in the first regime, counterion correlations modify the conductivity, whereas for the long chains, the system behaves as a strong electrolyte.

Stopping dynamics of ions passing through correlated honeycomb clusters

NASA Astrophysics Data System (ADS)

Balzer, Karsten; Schlünzen, Niclas; Bonitz, Michael

2016-12-01

A combined nonequilibrium Green functions-Ehrenfest dynamics approach is developed that allows for a time-dependent study of the energy loss of a charged particle penetrating a strongly correlated system at zero and finite temperatures. Numerical results are presented for finite inhomogeneous two-dimensional Fermi-Hubbard models, where the many-electron dynamics in the target are treated fully quantum mechanically and the motion of the projectile is treated classically. The simulations are based on the solution of the two-time Dyson (Keldysh-Kadanoff-Baym) equations using the second-order Born, third-order, and T -matrix approximations of the self-energy. As application, we consider protons and helium nuclei with a kinetic energy between 1 and 500 keV/u passing through planar fragments of the two-dimensional honeycomb lattice and, in particular, examine the influence of electron-electron correlations on the energy exchange between projectile and electron system. We investigate the time dependence of the projectile's kinetic energy (stopping power), the electron density, the double occupancy, and the photoemission spectrum. Finally, we show that, for a suitable choice of the Hubbard model parameters, the results for the stopping power are in fair agreement with ab initio simulations for particle irradiation of single-layer graphene.

The Temporal Dynamics of Coastal Phytoplankton and Bacterioplankton in the Eastern Mediterranean Sea

PubMed Central

Raveh, Ofrat; David, Niv; Rilov, Gil; Rahav, Eyal

2015-01-01

This study considers variability in phytoplankton and heterotrophic bacterial abundances and production rates, in one of the most oligotrophic marine regions in the world–the Levantine Basin. The temporal dynamics of these planktonic groups were studied in the coastal waters of the southeastern Mediterranean Sea approximately every two weeks for a total of two years. Heterotrophic bacteria were abundant mostly during late summer and midwinter, and were positively correlated with bacterial production and with N2 fixation. Based on size fractionating, picophytoplankton was abundant during the summer, whereas nano-microphytoplankton predominated during the winter and early spring, which were also evident in the size-fractionated primary production rates. Autotrophic abundance and production correlated negatively with temperature, but did not correlate with inorganic nutrients. Furthermore, a comparison of our results with results from the open Levantine Basin demonstrates that autotrophic and heterotrophic production, as well as N2 fixation rates, are considerably higher in the coastal habitat than in the open sea, while nutrient levels or cell abundance are not different. These findings have important ecological implications for food web dynamics and for biological carbon sequestration in this understudied region. PMID:26474399

Signatures of the Mott transition in the antiferromagnetic state of the two-dimensional Hubbard model

DOE PAGES

Fratino, L.; Sémon, P.; Charlebois, M.; ...

2017-06-06

The properties of a phase with large correlation length can be strongly influenced by the underlying normal phase. Here, we illustrate this by studying the half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo. Sharp crossovers in the mechanism that favors antiferromagnetic correlations and in the corresponding local density of states are observed. We found that these crossovers occur at values of the interaction strength U and temperature T that are controlled by the underlying normal-state Mott transition.

On the nature of a glassy state of matter in a hydrated protein: Relation to protein function.

PubMed

Teeter, M M; Yamano, A; Stec, B; Mohanty, U

2001-09-25

Diverse biochemical and biophysical experiments indicate that all proteins, regardless of size or origin, undergo a dynamic transition near 200 K. The cause of this shift in dynamic behavior, termed a "glass transition," and its relation to protein function are important open questions. One explanation postulated for the transition is solidification of correlated motions in proteins below the transition. We verified this conjecture by showing that crambin's radius of gyration (Rg) remains constant below approximately 180 K. We show that both atom position and dynamics of protein and solvent are physically coupled, leading to a novel cooperative state. This glassy state is identified by negative slopes of the Debye-Waller (B) factor vs. temperature. It is composed of multisubstate side chains and solvent. Based on generalization of Adam-Gibbs' notion of a cooperatively rearranging region and decrease of the total entropy with temperature, we calculate the slope of the Debye-Waller factor. The results are in accord with experiment.

Side-chain mobility in the folded state of Myoglobin

NASA Astrophysics Data System (ADS)

Lammert, Heiko; Onuchic, Jose

We study the accessibility of alternative side-chain rotamer configurations in the native state of Myoglobin, using an all-atom structure-based model. From long, unbiased simulation trajectories we determine occupancies of rotameric states and also estimate configurational and vibrational entropies. Direct sampling of the full native-state dynamics, enabled by the simple model, reveals facilitation of side-chain motions by backbone dynamics. Correlations between different dihedral angles are quantified and prove to be weak. We confirm global trends in the mobilities of side-chains, following burial and also the chemical character of residues. Surface residues loose little configurational entropy upon folding; side-chains contribute significantly to the entropy of the folded state. Mobilities of buried side-chains vary strongly with temperature. At ambient temperature, individual side-chains in the core of the protein gain substantial access to alternative rotamers, with occupancies that are likely observable experimentally. Finally, the dynamics of buried side-chains may be linked to the internal pockets, available to ligand gas molecules in Myoglobin.

Short-range magentic correlations and dynamic orbital ordering in the thermally activated spin state of LaCoO3

NASA Astrophysics Data System (ADS)

Rosenkranz, S.; Phelan, D.; Louca, D.; Lee, S. H.; Chupas, P. J.; Osborn, R.; Zheng, H.; Mitchell, J. F.

2006-03-01

The cobalt perovskites La1-xSrxCoO3 show intriguing spin, lattice, and orbital properties similar to the ones observed in colossal magnetoresistive manganites. The x=0 parent compound is a non-magnetic insulator at low temperatures, but shows evidence of a spin-state transition of the cobalt ions above 50K from a low-spin to an intermediate or high-spin configuration. Using high resolution, inelastic neutron scattering, we observe a distinct low energy excitation at 0.6meV coincident with the thermally induced spin state transition observed in susceptibility measurements. The thermal activation of this excited spin state also leads to short-range, dynamic ferro- and antiferromagnetic correlations. These observations are consistent with the activation of a zero-field split intermediate spin state as well as the presence of dynamic orbital ordering of these excited states. Work supported by US DOE BES-DMS W-31-109-ENG-38 and NSF DMR-0454672

On the link between martian total ozone and potential vorticity

NASA Astrophysics Data System (ADS)

Lewis, S.; Holmes, J.; Patel, M.

2016-12-01

We demonstrate for the first time that total ozone in the martian atmosphere is highly correlated with the dynamical tracer, potential vorticity, under certain conditions. The degree of correlation is investigated using a Mars global circulation model including a photochemical model. Potential vorticity is the quantity of choice to explore the dynamical nature of polar vortices because it contains information on winds and temperature in a single scalar variable.The correlation is found to display a distinct seasonal variation, with a strong positive correlation in both northern and southern winter at poleward latitudes in the northern and southern hemisphere respectively. The identified strong correlation implies variations in polar total ozone during winter are predominantly controlled by dynamical processes in these spatio-temporal regions. The weak correlation in northern and southern summer is due to the dominance of photochemical reactions resulting from extended exposure to sunlight. The total ozone/potential vorticity correlation is slightly weaker in southern winter due to topographical variations and the preference for ozone to accumulate in Hellas basin. In northern winter, total ozone can be used to track the polar vortex edge. The ozone/potential vorticity ratio is calculated for both northern and southern winter on Mars for the first time. Using the strong correlation in total ozone and potential vorticity in northern winter inside the polar vortex, it is shown that potential vorticity can be used as a proxy to deduce the distribution of total ozone where satellites cannot observe for the majority of northern winter. Where total ozone observations are available on the fringes of northern winter at poleward latitudes, the strong relationship of total ozone and potential vorticity implies that total ozone anomalies in the surf zone can be of use to investigate the origin of potential vorticity filaments.

On the link between martian total ozone and potential vorticity

NASA Astrophysics Data System (ADS)

Holmes, James A.; Lewis, Stephen R.; Patel, Manish R.

2017-01-01

We demonstrate for the first time that total ozone in the martian atmosphere is highly correlated with the dynamical tracer, potential vorticity, under certain conditions. The degree of correlation is investigated using a Mars global circulation model including a photochemical model. Potential vorticity is the quantity of choice to explore the dynamical nature of polar vortices because it contains information on winds and temperature in a single scalar variable. The correlation is found to display a distinct seasonal variation, with a strong positive correlation in both northern and southern winter at poleward latitudes in the northern and southern hemisphere respectively. The identified strong correlation implies variations in polar total ozone during winter are predominantly controlled by dynamical processes in these spatio-temporal regions. The weak correlation in northern and southern summer is due to the dominance of photochemical reactions resulting from extended exposure to sunlight. The total ozone/potential vorticity correlation is slightly weaker in southern winter due to topographical variations and the preference for ozone to accumulate in Hellas basin. In northern winter, total ozone can be used to track the polar vortex edge. The ozone/potential vorticity ratio is calculated for both northern and southern winter on Mars for the first time. Using the strong correlation in total ozone and potential vorticity in northern winter inside the polar vortex, it is shown that potential vorticity can be used as a proxy to deduce the distribution of total ozone where satellites cannot observe for the majority of northern winter. Where total ozone observations are available on the fringes of northern winter at poleward latitudes, the strong relationship of total ozone and potential vorticity implies that total ozone anomalies in the surf zone of the northern polar vortex can potentially be used to determine the origin of potential vorticity filaments.

Two-dimensional Anderson-Hubbard model in the DMFT + {Sigma} approximation

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

Kuchinskii, E. Z., E-mail: kuchinsk@iep.uran.ru; Kuleeva, N. A.; Nekrasov, I. A.

The density of states, the dynamic (optical) conductivity, and the phase diagram of the paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean field theory (DMFT + {Sigma} approximation). Strong correlations are accounted by the DMFT, while disorder is taken into account via the appropriate generalization of the self-consistent theory of localization. We consider the two-dimensional system with the rectangular 'bare' density of states (DOS). The DMFT effective single-impurity problem is solved by numerical renormalization group (NRG). The 'correlated metal,' Mott insulator, and correlated Anderson insulator phases are identified from the evolution ofmore » the density of states, optical conductivity, and localization length, demonstrating both Mott-Hubbard and Anderson metal-insulator transitions in two-dimensional systems of finite size, allowing us to construct the complete zero-temperature phase diagram of the paramagnetic Anderson-Hubbard model. The localization length in our approximation is practically independent of the strength of Hubbard correlations. But the divergence of the localization length in a finite-size two-dimensional system at small disorder signifies the existence of an effective Anderson transition.« less

Cross-Correlations and Structures of Aero-Engine Gas Path System Based on DCCA Coefficient and Rooted Tree

NASA Astrophysics Data System (ADS)

Dong, Keqiang; Fan, Jie; Gao, You

2015-12-01

Identifying the mutual interaction is a crucial problem that facilitates the understanding of emerging structures in complex system. We here focus on aero-engine dynamic as an example of complex system. By applying the detrended cross-correlation analysis (DCCA) coefficient method to aero-engine gas path system, we find that the low-spool rotor speed (N1) and high-spool rotor speed (N2) fluctuation series exhibit cross-correlation characteristic. Further, we employ detrended cross-correlation coefficient matrix and rooted tree to investigate the mutual interactions of other gas path variables. The results can infer that the exhaust gas temperature (EGT), N1, N2, fuel flow (WF) and engine pressure ratio (EPR) are main gas path parameters.

Lubricant shear thinning behavior correlated with variation of radius of gyration via molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Liu, Pinzhi; Lu, Jie; Yu, Hualong; Ren, Ning; Lockwood, Frances E.; Wang, Q. Jane

2017-08-01

The shear thinning of a lubricant significantly affects lubrication film generation at high shear rates. The critical shear rate, defined at the onset of shear thinning, marks the transition of lubricant behaviors. It is challenging to capture the entire shear-thinning curve by means of molecular dynamics (MD) simulations owing to the low signal-to-noise ratio or long calculation time at comparatively low shear rates (104-106 s-1), which is likely coincident with the shear rates of interest for lubrication applications. This paper proposes an approach that correlates the shear-thinning phenomenon with the change in the molecular conformation characterized by the radius of gyration of the molecule. Such a correlation should be feasible to capture the major mechanism of shear thinning for small- to moderate-sized non-spherical molecules, which is shear-induced molecular alignment. The idea is demonstrated by analyzing the critical shear rate for squalane (C30H62) and 1-decene trimer (C30H62); it is then implemented to study the behaviors of different molecular weight poly-α-olefin (PAO) structures. Time-temperature-pressure superpositioning (TTPS) is demonstrated and it helps further extend the ranges of the temperature and pressure for shear-thinning behavior analyses. The research leads to a relationship between molecular weight and critical shear rate for PAO structures, and the results are compared with those from the Einstein-Debye equation.

Analysis of the coupled electron-ripplon oscillations resonance spectra in the Wigner solid at different temperatures and modeling of the excitation process

NASA Astrophysics Data System (ADS)

Syvokon, V. E.; Sharapova, I. V.

2018-05-01

The spectrum of coupled electron-ripplon oscillations in a Wigner crystal on the surface of superfluid helium at various temperatures and excitation voltages, leading to spectrum distortion, was studied experimentally. It was shown that at all temperatures, increasing excitation voltage leads to the appearance of non-axisymmetric vibrational modes, which indicates distortions of the crystal lattice. The possibility of excitation of the non-axisymmetric modes in a cell was demonstrated by modeling electronic crystal oscillations using the molecular dynamics method. At several fixed frequencies, the amplitudes of the response of the electronic crystal to external excitation were measured as a function of the magnitude of excitation voltage, and jumps were detected at certain critical voltages. Using the Lindemann criterion, a correlation was found between the critical stress and stability limit of the crystal lattice. It was concluded that when the critical voltage is reached, dynamic melting of the electronic crystal occurs.

Melting of stripe phases and its signature in the single-particle spectral function

NASA Astrophysics Data System (ADS)

Raczkowski, Marcin; Assaad, Fakher F.

2010-12-01

Motivated by the recent experimental data [J. Fink, E. Schierle, E. Weschke, J. Geck, D. Hawthorn, V. Soltwisch, H. Wadati, H.-H. Wu, H. A. Dürr, N. Wizent, B. Büchner, and G. A. Sawatzky, Phys. Rev. B 79, 100502 (2009)10.1103/PhysRevB.79.100502] indicating the existence of a pure stripe charge order over unprecedently wide temperature range in La1.8-xEu0.2SrxCuO4 , we investigate the temperature-induced melting of the metallic stripe phase. In spite of taking into account local dynamic correlations within a real-space dynamical mean-field theory of the Hubbard model, we observe a mean-field-like melting of the stripe order irrespective of the choice of the next-nearest-neighbor hopping. The temperature dependence of the single-particle spectral function shows the stripe induced formation of a flat band around the antinodal points accompanied by the opening a gap in the nodal direction.

Somatic growth dynamics of West Atlantic hawksbill sea turtles: a spatio-temporal perspective

USGS Publications Warehouse

Bjorndal, Karen A.; Chaloupka, Milani; Saba, Vincent S.; Diez, Carlos E.; van Dam, Robert P.; Krueger, Barry H.; Horrocks, Julia A.; Santos, Armando J.B.; Bellini, Cláudio; Marcovaldi, Maria A.G.; Nava, Mabel; Willis, Sue; Godley, Brendan J.; Gore, Shannon; Hawkes, Lucy A.; McGowan, Andrew; Witt, Matthew J.; Stringell, Thomas B.; Sanghera, Amdeep; Richardson, Peter B.; Broderick, Annette C.; Phillips, Quinton; Calosso, Marta C.; Claydon, John A.B.; Blumenthal, Janice; Moncada, Felix; Nodarse, Gonzalo; Medina, Yosvani; Dunbar, Stephen G.; Wood, Lawrence D.; Lagueux, Cynthia J.; Campbell, Cathi L.; Meylan, Anne B.; Meylan, Peter A.; Burns Perez, Virginia R.; Coleman, Robin A.; Strindberg, Samantha; Guzmán-H, Vicente; Hart, Kristen M.; Cherkiss, Michael S.; Hillis-Starr, Zandy; Lundgren, Ian; Boulon, Ralf H.; Connett, Stephen; Outerbridge, Mark E.; Bolten, Alan B.

2016-01-01

Somatic growth dynamics are an integrated response to environmental conditions. Hawksbill sea turtles (Eretmochelys imbricata) are long-lived, major consumers in coral reef habitats that move over broad geographic areas (hundreds to thousands of kilometers). We evaluated spatio-temporal effects on hawksbill growth dynamics over a 33-yr period and 24 study sites throughout the West Atlantic and explored relationships between growth dynamics and climate indices. We compiled the largest ever data set on somatic growth rates for hawksbills – 3541 growth increments from 1980 to 2013. Using generalized additive mixed model analyses, we evaluated 10 covariates, including spatial and temporal variation, that could affect growth rates. Growth rates throughout the region responded similarly over space and time. The lack of a spatial effect or spatio-temporal interaction and the very strong temporal effect reveal that growth rates in West Atlantic hawksbills are likely driven by region-wide forces. Between 1997 and 2013, mean growth rates declined significantly and steadily by 18%. Regional climate indices have significant relationships with annual growth rates with 0- or 1-yr lags: positive with the Multivariate El Niño Southern Oscillation Index (correlation = 0.99) and negative with Caribbean sea surface temperature (correlation = −0.85). Declines in growth rates between 1997 and 2013 throughout the West Atlantic most likely resulted from warming waters through indirect negative effects on foraging resources of hawksbills. These climatic influences are complex. With increasing temperatures, trajectories of decline of coral cover and availability in reef habitats of major prey species of hawksbills are not parallel. Knowledge of how choice of foraging habitats, prey selection, and prey abundance are affected by warming water temperatures is needed to understand how climate change will affect productivity of consumers that live in association with coral reefs. Main conclusions The decadal declines in growth rates between 1997 and 2013 throughout the West Atlantic most likely resulted from warming waters through indirect negative effects on the foraging resources of hawksbills. These climatic influences are complex. With increasing temperatures, the trajectories of decline of coral cover and availability in reef habitats of major prey species of hawksbills are not parallel. Knowledge of how choice of foraging habitats, prey selection, and prey abundance are affected by warming water temperatures is needed to understand how climate change will affect productivity of consumers that live in association with coral reefs.

Algorithmic implementation of particle-particle ladder diagram approximation to study strongly-correlated metals and semiconductors

NASA Astrophysics Data System (ADS)

Prayogi, A.; Majidi, M. A.

2017-07-01

In condensed-matter physics, strongly-correlated systems refer to materials that exhibit variety of fascinating properties and ordered phases, depending on temperature, doping, and other factors. Such unique properties most notably arise due to strong electron-electron interactions, and in some cases due to interactions involving other quasiparticles as well. Electronic correlation effects are non-trivial that one may need a sufficiently accurate approximation technique with quite heavy computation, such as Quantum Monte-Carlo, in order to capture particular material properties arising from such effects. Meanwhile, less accurate techniques may come with lower numerical cost, but the ability to capture particular properties may highly depend on the choice of approximation. Among the many-body techniques derivable from Feynman diagrams, we aim to formulate algorithmic implementation of the Ladder Diagram approximation to capture the effects of electron-electron interactions. We wish to investigate how these correlation effects influence the temperature-dependent properties of strongly-correlated metals and semiconductors. As we are interested to study the temperature-dependent properties of the system, the Ladder diagram method needs to be applied in Matsubara frequency domain to obtain the self-consistent self-energy. However, at the end we would also need to compute the dynamical properties like density of states (DOS) and optical conductivity that are defined in the real frequency domain. For this purpose, we need to perform the analytic continuation procedure. At the end of this study, we will test the technique by observing the occurrence of metal-insulator transition in strongly-correlated metals, and renormalization of the band gap in strongly-correlated semiconductors.

Effect of dynamic load on water flow boiling CHF in rectangular channels

NASA Astrophysics Data System (ADS)

Zhang, Zhao; Song, Baoyin; Li, Gang; Cao, Xi

2018-06-01

Experimental investigation into flow boiling critical heat flux (CHF) characteristics in narrow rectangular channels was performed under rotating state using distilled water as working fluids. The effects of mass velocity, inlet temperature and heating orientation on CHF under dynamic load were analyzed and discussed in this paper. The results show that the dynamic load obviously influences the CHF through enhancing two-phase mixing up and bubble separating. The greater the dynamic load, the higher the CHF values. The CHF values increase with the increase of mass velocity and inlet subcooling in the experimental range. The magnitude of CHF increase with the dynamic load for bottom heating is greater than that for up heating. The present study and its newly correlation may provide some technical supports in designing the airborne vapor cycle system.

Rhodopsin photoactivation dynamics revealed by quasi-elastic neutron scattering

DOE PAGES

Bhowmik, Debsindhu; Shrestha, Utsab; Perera, Suchithranga M.d.c.; ...

2015-01-27

Rhodopsin is a G-protein-coupled receptor (GPCR) responsible for vision under dim light conditions. During rhodopsin photoactivation, the chromophore retinal undergoes cis-trans isomerization, and subsequently dissociates from the protein yielding the opsin apoprotein [1]. What are the changes in protein dynamics that occur during the rhodopsin photoactivation process? Here, we studied the microscopic dynamics of the dark-state rhodopsin and the ligand-free opsin using quasi-elastic neutron scattering (QENS). The QENS technique tracks the individual hydrogen atom motions in the protein molecules, because the neutron scattering cross-section of hydrogen is much higher than other atoms [2-4]. We used protein (rhodopsin/opsin) samples with CHAPSmore » detergent hydrated with heavy water. The solvent signal is suppressed due to the heavy water, so that only the signals from proteins and detergents are detected. The activation of proteins is confirmed at low temperatures up to 300 K by the mean-square displacement (MSD) analysis. Our QENS experiments conducted at temperatures ranging from 220 K to 300 K clearly indicate that the protein dynamic behavior increases with temperature. The relaxation time for the ligand-bound protein rhodopsin was longer compared to opsin, which can be correlated with the photoactivation. Moreover, the protein dynamics are orders of magnitude slower than the accompanying CHAPS detergent, which forms a band around the protein molecule in the micelle. Unlike the protein, the CHAPS detergent manifests localized motions that are the same as in the bulk empty micelles. Furthermore QENS provides unique understanding of the key dynamics involved in the activation of the GPCR involved in the visual process.« less

Low-temperature matrix effects on orientational motion of Methyl radical trapped in gas solids: Angular tunneling vs. libration

NASA Astrophysics Data System (ADS)

Dmitriev, Yurij A.; Zelenetckii, Ilia A.; Benetis, Nikolas P.

2018-05-01

EPR investigation of the lineshape of matrix -isolated methyl radical, CH3, spectra recorded in solid N2O and CO2 was carried out. Reversible temperature-dependent line width anisotropy was observed in both matrices. This effect is a fingerprint of the extra-slow radical rotation about the in-plane C2 axes. The rotation was found to be anisotropic and closely correlated to the orientational dynamics of the matrix molecules. It was suggested that a recently discovered "hoping precession" effect of matrix molecules in solid CO2 is a common feature of matrices of the linear molecules CO, N2O, and CO2. A new low-temperature matrix effect, referred to as "libration trap", was proposed which accounts for the changing CH3 reorientational motion about the radical C3-axis from rotation to libration. Temperature dependence of the intensity of the EPR satellites produced by these nonrotating-but librating methyls was presented. This allowed for a rough estimation of the rotation hindering potential due to correlation mismatch between the radical and the nearest matrix molecules' librations.

Correlation Between the Magnetic Field and Plasma Parameters at 1 AU

NASA Astrophysics Data System (ADS)

Yang, Zicai; Shen, Fang; Zhang, Jie; Yang, Yi; Feng, Xueshang; Richardson, Ian G.

2018-02-01

The physical parameters of the solar wind observed in-situ near 1 AU have been studied for several decades, and relationships between them, such as the positive correlation between the solar wind plasma temperature, T, and velocity, V, and the negative correlation between density, N, and velocity, V, are well known. However, the magnetic field intensity, B, does not appear to be well correlated with any individual plasma parameter. In this article, we discuss previously under-reported correlations between B and the combined plasma parameters √{N V2} as well as between B and √{NT}. These two correlations are strong during periods of corotating interaction regions and high-speed streams, and moderate during intervals of slow solar wind. The results indicate that the magnetic pressure in the solar wind is well correlated both with the plasma dynamic pressure and the thermal pressure.

Tree root dynamics in montane and sub-alpine mixed forest patches.

PubMed

Wang, Y; Kim, J H; Mao, Z; Ramel, M; Pailler, F; Perez, J; Rey, H; Tron, S; Jourdan, C; Stokes, A

2018-02-28

The structure of heterogeneous forests has consequences for their biophysical environment. Variations in the local climate significantly affect tree physiological processes. We hypothesize that forest structure also alters tree root elongation and longevity through temporal and spatial variations in soil temperature and water potential. We installed rhizotrons in paired vegetation communities of closed forest (tree islands) and open patches (canopy gaps), along a soil temperature gradient (elevations of 1400, 1700 and 2000 m) in a heterogeneous mixed forest. We measured the number of growing tree roots, elongation and mortality every month over 4 years. The results showed that the mean daily root elongation rate (RER) was not correlated with soil water potential but was significantly and positively correlated with soil temperature between 0 and 8 °C only. The RER peaked in spring, and a smaller peak was usually observed in the autumn. Root longevity was dependent on altitude and the season in which roots were initiated, and root diameter was a significant factor explaining much of the variability observed. The finest roots usually grew faster and had a higher risk of mortality in gaps than in closed forest. At 2000 m, the finest roots had a higher risk of mortality compared with the lower altitudes. The RER was largely driven by soil temperature and was lower in cold soils. At the treeline, ephemeral fine roots were more numerous, probably in order to compensate for the shorter growing season. Differences in soil climate and root dynamics between gaps and closed forest were marked at 1400 and 1700 m, but not at 2000 m, where canopy cover was more sparse. Therefore, heterogeneous forest structure and situation play a significant role in determining root demography in temperate, montane forests, mostly through impacts on soil temperature.

Combining Remote Temperature Sensing with in-Situ Sensing to Track Marine/Freshwater Mixing Dynamics

PubMed Central

McCaul, Margaret; Barland, Jack; Cleary, John; Cahalane, Conor; McCarthy, Tim; Diamond, Dermot

2016-01-01

The ability to track the dynamics of processes in natural water bodies on a global scale, and at a resolution that enables highly localised behaviour to be visualized, is an ideal scenario for understanding how local events can influence the global environment. While advances in in-situ chem/bio-sensing continue to be reported, costs and reliability issues still inhibit the implementation of large-scale deployments. In contrast, physical parameters like surface temperature can be tracked on a global scale using satellite remote sensing, and locally at high resolution via flyovers and drones using multi-spectral imaging. In this study, we show how a much more complete picture of submarine and intertidal groundwater discharge patterns in Kinvara Bay, Galway can be achieved using a fusion of data collected from the Earth Observation satellite (Landsat 8), small aircraft and in-situ sensors. Over the course of the four-day field campaign, over 65,000 in-situ temperatures, salinity and nutrient measurements were collected in parallel with high-resolution thermal imaging from aircraft flyovers. The processed in-situ data show highly correlated patterns between temperature and salinity at the southern end of the bay where freshwater springs can be identified at low tide. Salinity values range from 1 to 2 ppt at the southern end of the bay to 30 ppt at the mouth of the bay, indicating the presence of a freshwater wedge. The data clearly show that temperature differences can be used to track the dynamics of freshwater and seawater mixing in the inner bay region. This outcome suggests that combining the tremendous spatial density and wide geographical reach of remote temperature sensing (using drones, flyovers and satellites) with ground-truthing via appropriately located in-situ sensors (temperature, salinity, chemical, and biological) can produce a much more complete and accurate picture of the water dynamics than each modality used in isolation. PMID:27589770

Combining Remote Temperature Sensing with in-Situ Sensing to Track Marine/Freshwater Mixing Dynamics.

PubMed

McCaul, Margaret; Barland, Jack; Cleary, John; Cahalane, Conor; McCarthy, Tim; Diamond, Dermot

2016-08-31

The ability to track the dynamics of processes in natural water bodies on a global scale, and at a resolution that enables highly localised behaviour to be visualized, is an ideal scenario for understanding how local events can influence the global environment. While advances in in-situ chem/bio-sensing continue to be reported, costs and reliability issues still inhibit the implementation of large-scale deployments. In contrast, physical parameters like surface temperature can be tracked on a global scale using satellite remote sensing, and locally at high resolution via flyovers and drones using multi-spectral imaging. In this study, we show how a much more complete picture of submarine and intertidal groundwater discharge patterns in Kinvara Bay, Galway can be achieved using a fusion of data collected from the Earth Observation satellite (Landsat 8), small aircraft and in-situ sensors. Over the course of the four-day field campaign, over 65,000 in-situ temperatures, salinity and nutrient measurements were collected in parallel with high-resolution thermal imaging from aircraft flyovers. The processed in-situ data show highly correlated patterns between temperature and salinity at the southern end of the bay where freshwater springs can be identified at low tide. Salinity values range from 1 to 2 ppt at the southern end of the bay to 30 ppt at the mouth of the bay, indicating the presence of a freshwater wedge. The data clearly show that temperature differences can be used to track the dynamics of freshwater and seawater mixing in the inner bay region. This outcome suggests that combining the tremendous spatial density and wide geographical reach of remote temperature sensing (using drones, flyovers and satellites) with ground-truthing via appropriately located in-situ sensors (temperature, salinity, chemical, and biological) can produce a much more complete and accurate picture of the water dynamics than each modality used in isolation.

Tetragonal and collapsed-tetragonal phases of CaFe2As2 : A view from angle-resolved photoemission and dynamical mean-field theory

NASA Astrophysics Data System (ADS)

van Roekeghem, Ambroise; Richard, Pierre; Shi, Xun; Wu, Shangfei; Zeng, Lingkun; Saparov, Bayrammurad; Ohtsubo, Yoshiyuki; Qian, Tian; Sefat, Athena S.; Biermann, Silke; Ding, Hong

2016-06-01

We present a study of the tetragonal to collapsed-tetragonal transition of CaFe2As2 using angle-resolved photoemission spectroscopy and dynamical mean field theory-based electronic structure calculations. We observe that the collapsed-tetragonal phase exhibits reduced correlations and a higher coherence temperature due to the stronger Fe-As hybridization. Furthermore, a comparison of measured photoemission spectra and theoretical spectral functions shows that momentum-dependent corrections to the density functional band structure are essential for the description of low-energy quasiparticle dispersions. We introduce those using the recently proposed combined "screened exchange + dynamical mean field theory" scheme.

Observations of non-linear plasmon damping in dense plasmas

NASA Astrophysics Data System (ADS)

Witte, B. B. L.; Sperling, P.; French, M.; Recoules, V.; Glenzer, S. H.; Redmer, R.

2018-05-01

We present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data [Witte et al., Phys. Rev. Lett. 118, 225001 (2017)] as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

Applicability of mode-coupling theory to polyisobutylene: a molecular dynamics simulation study.

PubMed

Khairy, Y; Alvarez, F; Arbe, A; Colmenero, J

2013-10-01

The applicability of Mode Coupling Theory (MCT) to the glass-forming polymer polyisobutylene (PIB) has been explored by using fully atomistic molecular dynamics simulations. MCT predictions for the so-called asymptotic regime have been successfully tested on the dynamic structure factor and the self-correlation function of PIB main-chain carbons calculated from the simulated cell. The factorization theorem and the time-temperature superposition principle are satisfied. A consistent fitting procedure of the simulation data to the MCT asymptotic power-laws predicted for the α-relaxation regime has delivered the dynamic exponents of the theory-in particular, the exponent parameter λ-the critical non-ergodicity parameters, and the critical temperature T(c). The obtained values of λ and T(c) agree, within the uncertainties involved in both studies, with those deduced from depolarized light scattering experiments [A. Kisliuk et al., J. Polym. Sci. Part B: Polym. Phys. 38, 2785 (2000)]. Both, λ and T(c)/T(g) values found for PIB are unusually large with respect to those commonly obtained in low molecular weight systems. Moreover, the high T(c)/T(g) value is compatible with a certain correlation of this parameter with the fragility in Angell's classification. Conversely, the value of λ is close to that reported for real polymers, simulated "realistic" polymers and simple polymer models with intramolecular barriers. In the framework of the MCT, such finding should be the signature of two different mechanisms for the glass-transition in real polymers: intermolecular packing and intramolecular barriers combined with chain connectivity.

Forecasting experiments of a dynamical-statistical model of the sea surface temperature anomaly field based on the improved self-memorization principle

NASA Astrophysics Data System (ADS)

Hong, Mei; Chen, Xi; Zhang, Ren; Wang, Dong; Shen, Shuanghe; Singh, Vijay P.

2018-04-01

With the objective of tackling the problem of inaccurate long-term El Niño-Southern Oscillation (ENSO) forecasts, this paper develops a new dynamical-statistical forecast model of the sea surface temperature anomaly (SSTA) field. To avoid single initial prediction values, a self-memorization principle is introduced to improve the dynamical reconstruction model, thus making the model more appropriate for describing such chaotic systems as ENSO events. The improved dynamical-statistical model of the SSTA field is used to predict SSTA in the equatorial eastern Pacific and during El Niño and La Niña events. The long-term step-by-step forecast results and cross-validated retroactive hindcast results of time series T1 and T2 are found to be satisfactory, with a Pearson correlation coefficient of approximately 0.80 and a mean absolute percentage error (MAPE) of less than 15 %. The corresponding forecast SSTA field is accurate in that not only is the forecast shape similar to the actual field but also the contour lines are essentially the same. This model can also be used to forecast the ENSO index. The temporal correlation coefficient is 0.8062, and the MAPE value of 19.55 % is small. The difference between forecast results in spring and those in autumn is not high, indicating that the improved model can overcome the spring predictability barrier to some extent. Compared with six mature models published previously, the present model has an advantage in prediction precision and length, and is a novel exploration of the ENSO forecast method.

Barometric pressure forcing on radon-222 and temperature in fumarolic gases: a tool to describe flow-rate dynamics

NASA Astrophysics Data System (ADS)

Richon, P.; Salaun, A.; Boudon, G.; Villemant, B.; Crispi, O.; Sabroux, J.

2010-12-01

We propose two conceptual models for the dynamics of fumarolic gases, during their ascent through the volcano plumbing, based on radon-222 and temperature data collected on fumaroles of La Soufrière volcano (Guadeloupe,FWI) together with local barometric pressure, and on a new interpretation of older data collected on Merapi volcano (1), Indonesia. All these in-situ measurements prove that the diurnal (24h, S1 barometric wave) and semidiurnal (12h, S2 barometric wave) variations in radon concentration are clearly observable, and positively or negatively correlated with barometric pressure variation. Two models are used to interpret this correlation. The first model, called “Accumulation mode”, is characterized by an initial and negligible deep radon-222 source and by a major contribution of radon-222 from conduit walls and connected fractures (emanation and exhalation mechanisms) during the gas ascent through the fumarolic system. This model is substantiated by a positive correlation between radon and pressure in the Merapi fumaroles. The second model, or “Decay mode”, is exemplified by a negative correlation between radon and pressure as measured in fumaroles at La Soufrière volcano. It is characterized by radioactive decay of a strong initial radon-222 source generated by a deeper reservoir (hydrothermal system or magmatic chamber) whereas contribution by conduit walls and connected fractures to the total radon-222 activity in the fumarole is comparatively minor during the transit time of the gas. In these two modes, it is possible to infer that, for transit times longer than ca. 21 days, the barometric pressure does not modulate the radon signal. Thus, the simultaneous monitoring of radon-222, temperature and barometric pressure provides a precise fumarole flowmeter. In addition, it is a tool to decipher shallow versus deep feeding of volcanic fumaroles that should prove useful for volcano monitoring. (1)Zimmer, M. & Erzinger, J. Continuous H2O, CO2, 222Rn and temperature measurements on Merapi Volcano, Indonesia. J. Volcanol. Geoth. Res. 125, 25-38 (2003).

Anisotropic magnetic interactions and spin dynamics in the spin-chain compound Cu (py) 2Br2 : An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Zeisner, J.; Brockmann, M.; Zimmermann, S.; Weiße, A.; Thede, M.; Ressouche, E.; Povarov, K. Yu.; Zheludev, A.; Klümper, A.; Büchner, B.; Kataev, V.; Göhmann, F.

2017-07-01

We compare theoretical results for electron spin resonance (ESR) properties of the Heisenberg-Ising Hamiltonian with ESR experiments on the quasi-one-dimensional magnet Cu (py) 2Br2 (CPB). Our measurements were performed over a wide frequency and temperature range giving insight into the spin dynamics, spin structure, and magnetic anisotropy of this compound. By analyzing the angular dependence of ESR parameters (resonance shift and linewidth) at room temperature, we show that the two weakly coupled inequivalent spin-chain types inside the compound are well described by Heisenberg-Ising chains with their magnetic anisotropy axes perpendicular to the chain direction and almost perpendicular to each other. We further determine the full g tensor from these data. In addition, the angular dependence of the linewidth at high temperatures gives us access to the exponent of the algebraic decay of a dynamical correlation function of the isotropic Heisenberg chain. From the temperature dependence of static susceptibilities, we extract the strength of the exchange coupling (J /kB=52.0 K ) and the anisotropy parameter (δ ≈-0.02 ) of the model Hamiltonian. An independent compatible value of δ is obtained by comparing the exact prediction for the resonance shift at low temperatures with high-frequency ESR data recorded at 4 K . The spin structure in the ordered state implied by the two (almost) perpendicular anisotropy axes is in accordance with the propagation vector determined from neutron scattering experiments. In addition to undoped samples, we study the impact of partial substitution of Br by Cl ions on spin dynamics. From the dependence of the ESR linewidth on the doping level, we infer an effective decoupling of the anisotropic component J δ from the isotropic exchange J in these systems.

Correlations between quasi-coherent fluctuations and the pedestal evolution during the inter-edge localized modes phase on DIII-D

DOE PAGES

Diallo, A.; Groebner, R. J.; Rhodes, T. L.; ...

2015-05-15

Direct measurements of the pedestal recovery during an edge-localized mode cycle provide evidence that quasi-coherent fluctuations (QCFs) play a role in the inter-ELM pedestal dynamics. When using fast Thomson scattering measurements, we found that the pedestal density and temperature evolutions are probed on sub-millisecond time scales to show a fast recovery of the density gradient compared to the temperature gradient. The temperature gradient appears to provide a drive for the onset of quasi-coherent fluctuations (as measured with the magnetic probe and the density diagnostics) localized in the pedestal. The amplitude evolution of these QCFs tracks the temperature gradient evolution includingmore » its saturation. Such correlation suggests that these QCFs play a key role in limiting the pedestal temperature gradient. Moreover, the saturation of the QCFs coincides with the pressure gradient reaching the kinetic-ballooning mode (KBM) critical gradient as predicted by EPED1. Furthermore, linear microinstability analysis using GS2 indicates that the steep gradient is near the KBM threshold. Finally, the modeling and the observations together suggest that QCFs are consistent with dominant KBMs, although microtearing cannot be excluded as subdominant.« less

Effects of Composite Pions on the Chiral Condensate within the PNJL Model at Finite Temperature

NASA Astrophysics Data System (ADS)

Blaschke, D.; Dubinin, A.; Ebert, D.; Friesen, A. V.

2018-05-01

We investigate the effect of composite pions on the behaviour of the chiral condensate at finite temperature within the Polyakov-loop improved NJL model. To this end we treat quark-antiquark correlations in the pion channel (bound states and scattering continuum) within a Beth-Uhlenbeck approach that uses medium-dependent phase shifts. A striking medium effect is the Mott transition which occurs when the binding energy vanishes and the discrete pion bound state merges the continuum. This transition is triggered by the lowering of the continuum edge due to the chiral restoration transition. This in turn also entails a modification of the Polyakov-loop so that the SU(3) center symmetry gets broken at finite temperature and dynamical quarks (and gluons) appear in the system, taking over the role of the dominant degrees of freedom from the pions. At low temperatures our model reproduces the chiral perturbation theory result for the chiral condensate while at high temperatures the PNJL model result is recovered. The new aspect of the current work is a consistent treatment of the chiral restoration transition region within the Beth-Uhlenbeck approach on the basis of mesonic phase shifts for the treatment of the correlations.

The effects of temperature on decomposition and allelopathic phytotoxicity of boneseed litter.

PubMed

Al Harun, Md Abdullah Yousuf; Johnson, Joshua; Uddin, Md Nazim; Robinson, Randall W

2015-07-01

Decomposition of plant litter is a fundamental process in ecosystem function, carbon and nutrient cycling and, by extension, climate change. This study aimed to investigate the role of temperature on the decomposition of water soluble phenolics (WSP), carbon and soil nutrients in conjunction with the phytotoxicity dynamics of Chrysanthemoides monilifera subsp. monilifera (boneseed) litter. Treatments consisted of three factors including decomposition materials (litter alone, litter with soil and soil alone), decomposition periods and temperatures (5-15, 15-25 and 25-35°C (night/day)). Leachates were collected on 0, 5, 10, 20, 40 and 60th days to analyse physico-chemical parameters and phytotoxicity. Water soluble phenolics and dissolved organic carbon (DOC) increased with increasing temperature while nutrients like SO4(-2) and NO3(-1) decreased. Speed of germination, hypocotyl and radical length and weight of Lactuca sativa exposed to leachates were decreased with increasing decomposition temperature. All treatment components had significant effects on these parameters. There had a strong correlation between DOC and WSP, and WSP content of the leachates with radical length of test species. This study identified complex interactivity among temperature, WSP, DOC and soil nutrient dynamics of litter occupied soil and that these factors work together to influence phytotoxicity. Copyright © 2015. Published by Elsevier B.V.

Tunable nonequilibrium dynamics of field quenches in spin ice

PubMed Central

Mostame, Sarah; Castelnovo, Claudio; Moessner, Roderich; Sondhi, Shivaji L.

2014-01-01

We present nonequilibrium physics in spin ice as a unique setting that combines kinematic constraints, emergent topological defects, and magnetic long-range Coulomb interactions. In spin ice, magnetic frustration leads to highly degenerate yet locally constrained ground states. Together, they form a highly unusual magnetic state—a “Coulomb phase”—whose excitations are point-like defects—magnetic monopoles—in the absence of which effectively no dynamics is possible. Hence, when they are sparse at low temperature, dynamics becomes very sluggish. When quenching the system from a monopole-rich to a monopole-poor state, a wealth of dynamical phenomena occur, the exposition of which is the subject of this article. Most notably, we find reaction diffusion behavior, slow dynamics owing to kinematic constraints, as well as a regime corresponding to the deposition of interacting dimers on a honeycomb lattice. We also identify potential avenues for detecting the magnetic monopoles in a regime of slow-moving monopoles. The interest in this model system is further enhanced by its large degree of tunability and the ease of probing it in experiment: With varying magnetic fields at different temperatures, geometric properties—including even the effective dimensionality of the system—can be varied. By monitoring magnetization, spin correlations or zero-field NMR, the dynamical properties of the system can be extracted in considerable detail. This establishes spin ice as a laboratory of choice for the study of tunable, slow dynamics. PMID:24379372

Distribution of temperature changes and neurovascular coupling in rat brain following 3,4-methylenedioxymethamphetamine (MDMA,‘ecstasy’) exposure

PubMed Central

Coman, Daniel; Sanganahalli, Basavaraju G.; Jiang, Lihong; Hyder, Fahmeed; Behar, Kevin L.

2015-01-01

(+/−)3,4-methylenedioxymethamphetamine (MDMA, ‘ecstasy’) is an abused psychostimulant producing strong monoaminergic stimulation and whole-body hyperthermia. MDMA-induced thermogenesis involves activation of uncoupling proteins (UCP), primarily a type specific to skeletal muscle (UCP-3) and which is absent in brain, although other UCP types are expressed in brain (e.g., thalamus) and might contribute to thermogenesis. Since neuroimaging of brain temperature could provide insights of MDMA action, we measured spatial distributions of systemically-administered MDMA-induced temperature changes and dynamics in rat cortex and subcortex using a novel magnetic resonance method, Biosensor Imaging of Redundant Deviation of Shifts (BIRDS), with an exogenous temperature-sensitive probe (thulium ion and macrocyclic chelate 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetramethyl-1,4,7,10-tetraacetate (DOTMA4−)). The MDMA-induced temperature rise in cortex was greater than in subcortex (1.6±0.4°C vs. 1.3±0.4°C) and occurred more rapidly (2.0±0.2°C/h vs. 1.5±0.2°C/h). MDMA-induced temperature changes and dynamics in cortex and body were correlated, although body temperature exceeded cortex before and after MDMA. Temperature, neuronal activity, and blood flow (CBF) were measured simultaneously in cortex and subcortex (i.e., thalamus) to investigate possible differences of MDMA-induced warming across brain regions. MDMA-induced warming correlated with increases in neuronal activity and blood flow in cortex, suggesting that the normal neurovascular response to increased neural activity was maintained. In contrast to cortex, a biphasic relationship was seen in subcortex (i.e., thalamus), with a decline in CBF as temperature and neural activity rose, transitioning to a rise in CBF for temperature >37°C, suggesting that MDMA affected CBF and neurovascular coupling differently in subcortical regions. Considering that MDMA effects on CBF and heat dissipation (as well as potential heat generation) may vary regionally, neuroprotection may require different cooling strategies. PMID:26286889

Correlation functions from a unified variational principle: Trial Lie groups

NASA Astrophysics Data System (ADS)

Balian, R.; Vénéroni, M.

2015-11-01

Time-dependent expectation values and correlation functions for many-body quantum systems are evaluated by means of a unified variational principle. It optimizes a generating functional depending on sources associated with the observables of interest. It is built by imposing through Lagrange multipliers constraints that account for the initial state (at equilibrium or off equilibrium) and for the backward Heisenberg evolution of the observables. The trial objects are respectively akin to a density operator and to an operator involving the observables of interest and the sources. We work out here the case where trial spaces constitute Lie groups. This choice reduces the original degrees of freedom to those of the underlying Lie algebra, consisting of simple observables; the resulting objects are labeled by the indices of a basis of this algebra. Explicit results are obtained by expanding in powers of the sources. Zeroth and first orders provide thermodynamic quantities and expectation values in the form of mean-field approximations, with dynamical equations having a classical Lie-Poisson structure. At second order, the variational expression for two-time correlation functions separates-as does its exact counterpart-the approximate dynamics of the observables from the approximate correlations in the initial state. Two building blocks are involved: (i) a commutation matrix which stems from the structure constants of the Lie algebra; and (ii) the second-derivative matrix of a free-energy function. The diagonalization of both matrices, required for practical calculations, is worked out, in a way analogous to the standard RPA. The ensuing structure of the variational formulae is the same as for a system of non-interacting bosons (or of harmonic oscillators) plus, at non-zero temperature, classical Gaussian variables. This property is explained by mapping the original Lie algebra onto a simpler Lie algebra. The results, valid for any trial Lie group, fulfill consistency properties and encompass several special cases: linear responses, static and time-dependent fluctuations, zero- and high-temperature limits, static and dynamic stability of small deviations.

Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach

NASA Astrophysics Data System (ADS)

Haule, Kristjan

2018-04-01

The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods has been able to address reach physics of correlated materials, such as the fluctuating local moments, spin and orbital fluctuations, atomic multiplet physics and band formation on equal footing. Recently it is getting increasingly recognized that more predictive ab-initio theory of correlated systems needs to also address the feedback effect of the correlated electronic structure on the ionic positions, as the metal-insulator transition is almost always accompanied with considerable structural distortions. We will review recently developed extension of merger between the Density Functional Theory (DFT) and DMFT method, dubbed DFT+ embedded DMFT (DFT+eDMFT), whichsuccessfully addresses this challenge. It is based on the stationary Luttinger-Ward functional to minimize the numerical error, it subtracts the exact double-counting of DFT and DMFT, and implements self-consistent forces on all atoms in the unit cell. In a few examples, we will also show how the method elucidated the important feedback effect of correlations on crystal structure in rare earth nickelates to explain the mechanism of the metal-insulator transition. The method showed that such feedback effect is also essential to understand the dynamic stability of the high-temperature body-centered cubic phase of elemental iron, and in particular it predicted strong enhancement of the electron-phonon coupling over DFT values in FeSe, which was very recently verified by pioneering time-domain experiment.

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.

Lattice dynamics of the rare-earth element samarium

NASA Astrophysics Data System (ADS)

Bauder, Olga; Piekarz, Przemysław; Barla, Alessandro; Sergueev, Ilya; Rüffer, Rudolf; ŁaŻewski, Jan; Baumbach, Tilo; Parlinski, Krzysztof; Stankov, Svetoslav

2013-12-01

The lattice dynamics of samarium is determined by in situ low-temperature nuclear inelastic scattering on a single crystalline (0001)Sm film, a polycrystalline Sm foil, and by first-principles theory. The ab initio calculated phonon dispersion relations and phonon density of states for the Sm-type structure and the double hexagonal-close-packed (dhcp) lattice, characteristic for light lanthanides, are compared. The dhcp unit cell, which is a factor of 2.24 smaller in height, exhibits more pronounced vibrational anisotropy in comparison to the Sm-type structure. The analysis reveals a minor influence of the spin-orbit coupling in the Sm atom on the lattice dynamics. A broadening of the longitudinal peak, not found in the calculations, suggests the influence of electron correlations on lattice dynamics in metallic samarium.

Dynamics of Total Microcystin LR Concentration in Three Subtropical Hydroelectric Generation Reservoirs in Uruguay, South America.

PubMed

González-Piana, Mauricio; Fabián, Daniel; Piccardo, Andrea; Chalar, Guillermo

2017-10-01

This study analyzed the temporal dynamics of total microcystin LR concentrations between the years of 2012 and 2015 in the Bonete, Baygorria and Palmar hydroelectric generation reservoirs in the central region of the Negro River, Uruguay. The three reservoirs showed differents total microcystin LR concentration, with no significant differences among them. Over 20 sampling dates, the three reservoirs exhibited total microcystin LR concentrations on eight occasions that corresponded to a slight to moderate human health risk according to WHO guideline values for recreational waters. By determining the concentration of microcystin LR in cyanobacterial biomass, we identified cyanobacterial populations that occurred over time with varying degrees of toxin production (maximal 85.4 µg/mm 3 ). The microcystin LR concentration in Bonete was positively correlated with temperature (r = 0.587) and cyanobacterial biomass (r = 0.736), in Baygorria with cyanobacterial biomass (r = 0.521), and in Palmar with temperature (r = 0.500) and negatively correlated with ammonia (r = -0.492). Action is needed to reduce the presence of toxic cyanobacteria in these systems. A decrease in the use of agrochemicals and management changes in the reservoir basins could be successful long-term measures.

Time-invariant discord: high temperature limit and initial environmental correlations

NASA Astrophysics Data System (ADS)

Tabesh, F. T.; Karpat, G.; Maniscalco, S.; Salimi, S.; Khorashad, A. S.

2018-04-01

We present a thorough investigation of the phenomena of frozen and time-invariant quantum discord for two-qubit systems independently interacting with local reservoirs. Our work takes into account several significant effects present in decoherence models, which have not been yet explored in the context of time-invariant quantum discord, but which in fact must be typically considered in almost all realistic models. Firstly, we study the combined influence of dephasing, dissipation and heating reservoirs at finite temperature. Contrarily to previous claims in the literature, we show the existence of time-invariant discord at high temperature limit in the weak coupling regime and also examine the effect of thermal photons on the dynamical behavior of frozen discord. Secondly, we explore the consequences of having initial correlations between the dephasing reservoirs. We demonstrate in detail how the time-invariant discord is modified depending on the relevant system parameters such as the strength of the initial amount of entanglement between the reservoirs.

A theory of local and global processes which affect solar wind electrons. 2: Experimental support

NASA Technical Reports Server (NTRS)

Scudder, J. D.; Olbert, S.

1979-01-01

The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

Detecting dynamic causal inference in nonlinear two-phase fracture flow

NASA Astrophysics Data System (ADS)

Faybishenko, Boris

2017-08-01

Identifying dynamic causal inference involved in flow and transport processes in complex fractured-porous media is generally a challenging task, because nonlinear and chaotic variables may be positively coupled or correlated for some periods of time, but can then become spontaneously decoupled or non-correlated. In his 2002 paper (Faybishenko, 2002), the author performed a nonlinear dynamical and chaotic analysis of time-series data obtained from the fracture flow experiment conducted by Persoff and Pruess (1995), and, based on the visual examination of time series data, hypothesized that the observed pressure oscillations at both inlet and outlet edges of the fracture result from a superposition of both forward and return waves of pressure propagation through the fracture. In the current paper, the author explores an application of a combination of methods for detecting nonlinear chaotic dynamics behavior along with the multivariate Granger Causality (G-causality) time series test. Based on the G-causality test, the author infers that his hypothesis is correct, and presents a causation loop diagram of the spatial-temporal distribution of gas, liquid, and capillary pressures measured at the inlet and outlet of the fracture. The causal modeling approach can be used for the analysis of other hydrological processes, for example, infiltration and pumping tests in heterogeneous subsurface media, and climatic processes, for example, to find correlations between various meteorological parameters, such as temperature, solar radiation, barometric pressure, etc.

Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study.

PubMed

Sharma, Anirban; Ghorai, Pradip Kr

2016-11-17

The effects of confinement on the structural and dynamical properties of the ionic liquid (IL) 1,3-dimethylimidazolium bromide ([MMIM][Br]) have been investigated by molecular dynamics simulations. We used zeolite faujasite (NaY) as a hydrophilic confinement and dealuminated faujasite (DAY) as a hydrophobic confinement. The presence of an extra framework cation, [Na + ], in NaY makes the host hydrophilic, whereas DAY, with no extra framework cation, is hydrophobic. Although both NaY and DAY have almost similar structures, the IL showed markedly different structural and dynamical properties in these confinements and in bulk. In the confinements, the cation-cation radial distribution function, which strongly depends on temperature, exhibits a layer-like structure, whereas in bulk, it shows a liquid-like structure that hardly depends on temperature. Although the interaction between [MMIM] + and Br - in DAY is stronger than that in both NaY and bulk, the strength of the interaction between them is almost invariant with temperature. Both [MMIM] + and Br - strongly interact with Na + of the host, and their interaction strongly depends on temperature, whereas the interaction of the IL with Si and O is very weak and invariant with temperature. In bulk, the self-diffusion coefficient, [D], of both [MMIM] + and Br - increases exponentially with temperature, and the D of the cation is slightly higher than that of the anion at all studied temperatures, whereas in the confinements, [MMIM] + moves much faster than Br - . For example, in the hydrophilic confinement, the D of the cation is 20-30 times higher than that of the anion. The D of both the ions decreases significantly in the confinements as compared to that in bulk. During diffusion, [MMIM] + diffuses closer to the inner surface in the hydrophilic confinement than that in the hydrophobic confinement. The diffusion pathway imperceptibly depends on temperature but strongly depends on the nature of the confinement. The self part of the time-dependent van Hoove correlation function of [MMIM] + in the hydrophilic confinement shows a larger deviation from its Gaussian form than that in the hydrophobic confinement at all temperatures, indicating that the long-time dynamics of [MMIM] + in NaY is more heterogeneous than that in DAY. Although the orientational relaxation time scales of [MMIM] + in the confinements significantly slowed as compared to those in bulk, confinement does not affect the librational motion of the collective hydrogen-bond network present in the IL.

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

Graphene: A partially ordered non-periodic solid

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

Wei, Dongshan; Wang, Feng, E-mail: fengwang@uark.edu

2014-10-14

Molecular dynamics simulations were performed to study the structural features of graphene over a wide range of temperatures from 50 to 4000 K using the PPBE-G potential [D. Wei, Y. Song, and F. Wang, J. Chem. Phys. 134, 184704 (2011)]. This potential was developed by force matching the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional and has been validated previously to provide accurate potential energy surface for graphene at temperatures as high as 3000 K. Simulations with the PPBE‑G potential are the best available approximation to a direct Car-Parrinello Molecular Dynamics study of graphene. One advantage of the PBE-G potential is to allowmore » large simulation boxes to be modeled efficiently so that properties showing strong finite size effects can be studied. Our simulation box contains more than 600 000 C atoms and is one of the largest graphene boxes ever modeled. With the PPBE-G potential, the thermal-expansion coefficient is negative up to 4000 K. With a large box and an accurate potential, the critical exponent for the scaling properties associated with the normal-normal and height-height correlation functions was confirmed to be 0.85. This exponent remains constant up to 4000 K suggesting graphene to be in the deeply cooled regime even close to the experimental melting temperature. The reduced peak heights in the radial distribution function of graphene show an inverse power law dependence to distance, which indicates that a macroscopic graphene sheet will lose long-range crystalline order as predicted by the Mermin-Wagner instability. Although graphene loses long-range translational order, it retains long range orientational order as indicated by its orientational correlation function; graphene is thus partially ordered but not periodic.« less

High Predictive Skill of Global Surface Temperature a Year Ahead

NASA Astrophysics Data System (ADS)

Folland, C. K.; Colman, A.; Kennedy, J. J.; Knight, J.; Parker, D. E.; Stott, P.; Smith, D. M.; Boucher, O.

2011-12-01

We discuss the high skill of real-time forecasts of global surface temperature a year ahead issued by the UK Met Office, and their scientific background. Although this is a forecasting and not a formal attribution study, we show that the main instrumental global annual surface temperature data sets since 1891 are structured consistently with a set of five physical forcing factors except during and just after the second World War. Reconstructions use a multiple application of cross validated linear regression to minimise artificial skill allowing time-varying uncertainties in the contribution of each forcing factor to global temperature to be assessed. Mean cross validated reconstructions for the data sets have total correlations in the range 0.93-0.95,interannual correlations in the range 0.72-0.75 and root mean squared errors near 0.06oC, consistent with observational uncertainties.Three transient runs of the HadCM3 coupled model for 1888-2002 demonstrate quite similar reconstruction skill from similar forcing factors defined appropriately for the model, showing that skilful use of our technique is not confined to observations. The observed reconstructions show that the Atlantic Multidecadal Oscillation (AMO) likely contributed to the re-commencement of global warming between 1976 and 2010 and to global cooling observed immediately beforehand in 1965-1976. The slowing of global warming in the last decade is likely to be largely due to a phase-delayed response to the downturn in the solar cycle since 2001-2, with no net ENSO contribution. The much reduced trend in 2001-10 is similar in size to other weak decadal temperature trends observed since global warming resumed in the 1970s. The causes of variations in decadal trends can be mostly explained by variations in the strength of the forcing factors. Eleven real-time forecasts of global mean surface temperature for the year ahead for 2000-2010, based on broadly similar methods, provide an independent test of the ideas of this study. They had the high correlation and root mean square error skill levels compared to observations of 0.74 and 0.07oC respectively. Pseudo-forecasts for the same period reconstructed from somewhat improved forcing data used for this study had the slightly better correlation of 0.80 and root mean squared error of 0.05oC. Finally we compare the statistical forecasts with dynamical hindcasts and forecasts of global surface temperature a year ahead made by the Met Office DePreSys coupled model. The statistical and dynamical forecasts of global surface temperature for 2011 will be compared with preliminary verification data.

Fragility of estimated spatial temperature patterns in climate field reconstructions of the Common Era

NASA Astrophysics Data System (ADS)

Wang, J.; Emile-Geay, J.; Vaccaro, A.; Guillot, D.; Rajaratnam, B.

2013-12-01

Climate field reconstructions (CFRs) of the Common Era can provide insight into dynamical causes of low-frequency climate variability. For instance, the Mann et al. [2009] study found that the reconstructed sea-surface temperature difference between the Medieval Climate Anomaly and the Little Ice Age (hereinafter MCA - LIA) is marked by a La-Niña like pattern over the tropical Pacific, and proposed dynamical explanations for this observation. In this talk, we assess the robustness of such spatial patterns. First we examine the impact of the CFR methodology. Starting with the network of Mann et al. [2008] (hereinafter M08), we perform temperature reconstruction using four different CFR techniques: RegEM-TTLS [Schneider, 2001], the Mann et al. [2009] implementation of RegEM-TTLS (hereinafter M09), Canonical Correlation Analysis [Smerdon et al., 2010, CCA] and GraphEM [Guillot et al., in revision]. We find that results are greatly method-dependent even with identical inputs. While the M09 reconstruction displays a La Niña-like pattern over the tropical Pacific for MCA - LIA, CCA gives a neutral pattern, RegEM-TTLS and GraphEM both display El Niño-like pattern but show different amplitudes. Next we assess a given CFR technique's sensitivity to the selection of inputs. Proxies are selected based on the statistical significance of their correlations with HadCRUT3v annual temperature. A multiple hypothesis test [Ventura et al., 2004] is conducted to preclude spurious correlations. This choice has a large impact on resulting CFRs. In particular, whether the correlation is calculated between local or regional temperature-proxy pairs determines the number of significant records included in the proxy network. This in turn greatly affects the reconstructed spatial patterns and the Northern Hemispheric mean temperature time series with all CFR methods investigated. In order to further analyze CFRs' sensitivities to the abovementioned procedural choices, we assemble an updated multi-proxy network and produce a new 2000-year-long global temperature reconstruction. The network expands upon the existing M08 network by screening tree-ring proxies for the 'divergence problem' [D'Arrigo et al., 2008] and adds 58 non tree-ring proxies, of which 28 are located in the tropics and 11 are available within at least the past 1500 years. Overall, considerable differences are still evident among reconstructions using different CFR methods. Yet such differences are smaller using the updated proxy network compared with using the M08 network, consistent with pseudoproxy studies [Wang et al, 2013]. Our results collectively highlight the fragility of reconstructed patterns in the current state of proxy networks and CFR methods. We conclude that dynamical interpretations of such patterns are premature until these technical aspects are resolved. Reference: Wang, J., Emile-Geay, J., Guillot, D., Smerdon, J. E., and Rajaratnam, B.: Evaluating climate field reconstruction techniques using improved emulations of real-world conditions, Clim. Past Discuss., 9, 3015-3060, doi:10.5194/cpd-9-3015-2013, 2013.

Diffusive and subdiffusive dynamics of indoor microclimate: a time series modeling.

PubMed

Maciejewska, Monika; Szczurek, Andrzej; Sikora, Grzegorz; Wyłomańska, Agnieszka

2012-09-01

The indoor microclimate is an issue in modern society, where people spend about 90% of their time indoors. Temperature and relative humidity are commonly used for its evaluation. In this context, the two parameters are usually considered as behaving in the same manner, just inversely correlated. This opinion comes from observation of the deterministic components of temperature and humidity time series. We focus on the dynamics and the dependency structure of the time series of these parameters, without deterministic components. Here we apply the mean square displacement, the autoregressive integrated moving average (ARIMA), and the methodology for studying anomalous diffusion. The analyzed data originated from five monitoring locations inside a modern office building, covering a period of nearly one week. It was found that the temperature data exhibited a transition between diffusive and subdiffusive behavior, when the building occupancy pattern changed from the weekday to the weekend pattern. At the same time the relative humidity consistently showed diffusive character. Also the structures of the dependencies of the temperature and humidity data sets were different, as shown by the different structures of the ARIMA models which were found appropriate. In the space domain, the dynamics and dependency structure of the particular parameter were preserved. This work proposes an approach to describe the very complex conditions of indoor air and it contributes to the improvement of the representative character of microclimate monitoring.

Dynamics of asymmetric binary glass formers. I. A dielectric and nuclear magnetic resonance spectroscopy study

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

Kahlau, R.; Bock, D.; Schmidtke, B.

2014-01-28

Dielectric spectroscopy as well as {sup 2}H and {sup 31}P nuclear magnetic resonance spectroscopy (NMR) are applied to probe the component dynamics of the binary glass former tripropyl phosphate (TPP)/polystyrene (PS/PS-d{sub 3}) in the full concentration (c{sub TPP}) range. In addition, depolarized light scattering and differential scanning calorimetry experiments are performed. Two glass transition temperatures are found: T{sub g1}(c{sub TPP}) reflects PS dynamics and shows a monotonic plasticizer effect, while the lower T{sub g2}(c{sub TPP}) exhibits a maximum and is attributed to (faster) TPP dynamics, occurring in a slowly moving or immobilized PS matrix. Dielectric spectroscopy probing solely TPP identifiesmore » two different time scales, which are attributed to two sub-ensembles. One of them, again, shows fast TPP dynamics (α{sub 2}-process), the other (α{sub 1}-process) displays time constants identical with those of the slow PS matrix. Upon heating the α{sub 1}-fraction of TPP decreases until above some temperature T{sub c} only a single α{sub 2}-population exists. Inversely, below T{sub c} a fraction of the TPP molecules is trapped by the PS matrix. At low c{sub TPP} the α{sub 2}-relaxation does not follow frequency-temperature superposition (FTS), instead it is governed by a temperature independent distribution of activation energies leading to correlation times which follow Arrhenius laws, i.e., the α{sub 2}-relaxation resembles a secondary process. Yet, {sup 31}P NMR demonstrates that it involves isotropic reorientations of TPP molecules within a slowly moving or rigid matrix of PS. At high c{sub TPP} the super-Arrhenius temperature dependence of τ{sub 2}(T), as well as FTS are recovered, known as typical of the glass transition in neat systems.« less

Seasonal dynamics of methane emissions from a subarctic fen in the Hudson Bay Lowlands

NASA Astrophysics Data System (ADS)

Hanis, K. L.; Tenuta, M.; Amiro, B. D.; Papakyriakou, T. N.

2013-07-01

Ecosystem-scale methane (CH4) flux (FCH4) over a subarctic fen at Churchill, Manitoba, Canada was measured to understand the magnitude of emissions during spring and fall shoulder seasons, and the growing season in relation to physical and biological conditions. FCH4 was measured using eddy covariance with a closed-path analyser in four years (2008-2011). Cumulative measured annual FCH4 (shoulder plus growing seasons) ranged from 3.0 to 9.6 g CH4 m-2 yr-1 among the four study years, with a mean of 6.5 to 7.1 g CH4 m-2 yr-1 depending upon gap-filling method. Soil temperatures to depths of 50 cm and air temperature were highly correlated with FCH4, with near-surface soil temperature at 5 cm most correlated across spring, fall, and the shoulder and growing seasons. The response of FCH4 to soil temperature at the 5 cm depth and air temperature was more than double in spring to that of fall. Emission episodes were generally not observed during spring thaw. Growing season emissions also depended upon soil and air temperatures but the water table also exerted influence, with FCH4 highest when water was 2-13 cm below and lowest when it was at or above the mean peat surface.

Seasonal dynamics of methane emissions from a subarctic fen in the Hudson Bay Lowlands

NASA Astrophysics Data System (ADS)

Hanis, K. L.; Tenuta, M.; Amiro, B. D.; Papakyriakou, T. N.

2013-03-01

Ecosystem-scale methane (CH4) flux (FCH4) over a subarctic fen at Churchill, Manitoba, Canada was measured to understand the magnitude of emissions during spring and fall shoulder seasons, and the growing season in relation to physical and biological conditions. FCH4 was measured using eddy covariance with a closed-path analyzer in four years (2008-2011). Cumulative measured annual FCH4 (shoulder plus growing seasons) ranged from 3.0 to 9.6 g CH4 m-2 yr-1 among the four study years, with a mean of 6.5 to 7.1 g CH4 m-2 yr-1 depending upon gap-filling method. Soil temperatures to depths of 50 cm and air temperature were highly correlated with FCH4, with near surface soil temperature at 5 cm most correlated across spring, fall, and the whole season. The response of FCH4 to soil temperature at the 5 cm depth and air temperature was more than double in spring to that of fall. Emission episodes were generally not observed during spring thaw. Growing season emissions also depended upon soil and air temperatures but water table also exerted influence with FCH4 highest when water was 2-13 cm below and least when it was at or above the mean peat surface.

Measuring effective temperatures in a generalized Gibbs ensemble

DOE PAGES

Foini, Laura; Gambassi, Andrea; Konik, Robert; ...

2017-05-11

The local physical properties of an isolated quantum statistical system in the stationary state reached long after a quench are generically described by the Gibbs ensemble, which involves only its Hamiltonian and the temperature as a parameter. Additional quantities conserved by the dynamics intervene in the description of the stationary state, if the system is instead integrable. The resulting generalized Gibbs ensemble involves a number of temperature-like parameters, the determination of which is practically difficult. We argue that in a number of simple models these parameters can be effectively determined by using fluctuation-dissipation relationships between response and correlation functions ofmore » natural observables, quantities which are accessible in experiments.« less

Seasonal dynamics of surface chlorophyll concentration and sea surface temperature, as indicator of hydrological structure of the ocean (by satellite data)

NASA Astrophysics Data System (ADS)

Shevyrnogov, Anatoly; Vysotskaya, Galina

Continuous monitoring of phytopigment concentrations and sea surface temperature in the ocean by space-borne methods makes possible to estimate ecological condition of biocenoses in critical areas. Unlike land vegetation, hydrological processes largely determine phytoplank-ton dynamics, which may be either recurrent or random. The types of chlorophyll concentration dynamics and sea surface temperature can manifest as zones quasistationary by seasonal dynamics, quasistationary areas (QSA). In the papers of the authors (A. Shevyrnogov, G. Vysotskaya, E. Shevyrnogov, A study of the stationary and the anomalous in the ocean surface chlorophyll distribution by satellite data. International Journal of Remote Sensing, Vol. 25, No.7-8, pp. 1383-1387, April 2004 & A. P. Shevyrnogov, G. S. Vysotskaya, J. I. Gitelson, Quasistationary areas of chlorophyll concentra-tion in the world ocean as observed satellite data Advances in Space Research, Volume 18, Issue 7, Pages 129-132, 1996) existence of zones, which are quasi-stationary with similar seasonal dynamics of chlorophyll concentration at surface layer of ocean, was shown. Results were obtained on the base of processing of time series of satellite images SeaWiFS. It was shown that fronts and frontal zones coincide with dividing lines between quasi-stationary are-as, especially in areas of large oceanic streams. To study the dynamics of the ocean for the period from 1985 through 2012 we used data on the temperature of the surface layer of the ocean and chlorophyll concentration (AVHRR, SeaWiFS and MODIS). Biota of surface oceanic layer is more stable in comparison with quickly changing surface tem-perature. It gives a possibility to circumvent influence of high-frequency component (for exam-ple, a diurnal cycle) in investigation of dynamics of spatial distribution of surface streams. In addition, an analyses of nonstable ocean productivity phenomena, stood out time series of satellite images, showed existence of areas with different types of instability in the all Global ocean. They are observed as adjacent nonstationary zones of different size, which are associ-ated by different ways with known oceanic phenomena. It is evident that dynamics of a spatial distribution of biological productivity can give an additional knowledge of complicated picture of surface oceanic layer hydrology. In this study we demonstrate different origin of appearance of quasistationary zones in the ocean. We can see that the border between quasi¬stationary zones is an indicator of the front between the Labrador Current and Gulfstream, other example of revealed pheno¬menon is a qua-sistationary area around of the British Isles that correlates with the relief of the oceanic bottom. Considering that the QSA maps are calculated almost for all surface of the Global ocean, not all QSA can be explained especially of small size. Although some small QSA are interesting. Also local QSA near estuaries of large rivers and large industrial centers, that can be result of a human impact. In sum satellite data is a powerful instrument for investigation of dynamic oceanic processes, their stability and unstability. The result of such study can be used for monitoring of long-term changes and their correlation of with climate dynamics.

On the molecular origin of the cooperative coil-to-globule transition of poly(N-isopropylacrylamide) in water† †Electronic supplementary information (ESI) available: Stereochemistry and initial conformation of PNIPAM 30-mer; pair distribution functions of PNIPAM methyl groups; average time of transitions of dihedral angles; distribution of methyl dihedral angles; temperature dependence of average number of hydration water molecules; correlation between hydrogen bonding of water molecules per repeating unit in the FHS and end to end distance and correlation between PNIPAM–water hydrogen bonding and end to end distance. Time evolution of PNIPAM with the first hydration shell: movie FHSpnipam.avi. See DOI: 10.1039/c8cp00537k

PubMed Central

Zaccarelli, E.

2018-01-01

By means of atomistic molecular dynamics simulations we investigate the behaviour of poly(N-isopropylacrylamide), PNIPAM, in water at temperatures below and above the lower critical solution temperature (LCST), including the undercooled regime. The transition between water soluble and insoluble states at the LCST is described as a cooperative process involving an intramolecular coil-to-globule transition preceding the aggregation of chains and the polymer precipitation. In this work we investigate the molecular origin of such cooperativity and the evolution of the hydration pattern in the undercooled polymer solution. The solution behaviour of an atactic 30-mer at high dilution is studied in the temperature interval from 243 to 323 K with a favourable comparison to available experimental data. In the water soluble states of PNIPAM we detect a correlation between polymer segmental dynamics and diffusion motion of bound water, occurring with the same activation energy. Simulation results show that below the coil-to-globule transition temperature PNIPAM is surrounded by a network of hydrogen bonded water molecules and that the cooperativity arises from the structuring of water clusters in proximity to hydrophobic groups. Differently, the perturbation of the hydrogen bond pattern involving water and amide groups occurs above the transition temperature. Altogether these findings reveal that even above the LCST PNIPAM remains largely hydrated and that the coil-to-globule transition is related with a significant rearrangement of the solvent in the proximity of the surface of the polymer. The comparison between the hydrogen bonding of water in the surrounding of PNIPAM isopropyl groups and in the bulk displays a decreased structuring of solvent at the hydrophobic polymer–water interface across the transition temperature, as expected because of the topological extension along the chain of such interface. No evidence of an upper critical solution temperature behaviour, postulated in theoretical and thermodynamics studies of PNIPAM aqueous solution, is observed in the low temperature domain. PMID:29619464

Climate-growth relationships of Abies spectabilis in a central Himalayan treeline ecotone

NASA Astrophysics Data System (ADS)

Schwab, Niels; Kaczka, Ryszard J.; Schickhoff, Udo

2017-04-01

Climate warming is expected to induce treelines to advance to higher elevations. Empirical studies in diverse mountain ranges, however, give evidence of both advancing alpine treelines as well as rather insignificant responses. The large spectrum of responses is not fully understood. In the framework of investigating the sensitivity and response of a near-natural treeline ecotone in Rolwaling Himal, Nepal, to climate warming we present results from dendroclimatological analyses of Abies spectabilis (Himalayan Fir) increment cores. Tree ring width was measured and cross-dated. After standardization, the chronology was correlated with temperature and precipitation variables. Preliminary results point to positive correlations with autumn temperature and precipitation. We will present improved climate-growth relationships. The resulting climate - tree growth relationships may be used as an indication of future growth patterns and treeline dynamics under climate change conditions.

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.

Dynamic hyper-editing underlies temperature adaptation in Drosophila

PubMed Central

Ashwal-Fluss, Reut; Pandey, Varun; Levanon, Erez Y.; Kadener, Sebastian

2017-01-01

In Drosophila, A-to-I editing is prevalent in the brain, and mutations in the editing enzyme ADAR correlate with specific behavioral defects. Here we demonstrate a role for ADAR in behavioral temperature adaptation in Drosophila. Although there is a higher level of editing at lower temperatures, at 29°C more sites are edited. These sites are less evolutionarily conserved, more disperse, less likely to be involved in secondary structures, and more likely to be located in exons. Interestingly, hypomorph mutants for ADAR display a weaker transcriptional response to temperature changes than wild-type flies and a highly abnormal behavioral response upon temperature increase. In sum, our data shows that ADAR is essential for proper temperature adaptation, a key behavior trait that is essential for survival of flies in the wild. Moreover, our results suggest a more general role of ADAR in regulating RNA secondary structures in vivo. PMID:28746393

Identifying spatial variability of groundwater discharge in a wetland stream using a distributed temperature sensor

USGS Publications Warehouse

Lowry, Christopher S.; Walker, John F.; Hunt, Randall J.; Anderson, Mary P.

2007-01-01

Discrete zones of groundwater discharge in a stream within a peat‐dominated wetland were identified on the basis of variations in streambed temperature using a distributed temperature sensor (DTS). The DTS gives measurements of the spatial (±1 m) and temporal (15 min) variation of streambed temperature over a much larger reach of stream (>800 m) than previous methods. Isolated temperature anomalies observed along the stream correspond to focused groundwater discharge zones likely caused by soil pipes within the peat. The DTS also recorded variations in the number of temperature anomalies, where higher numbers correlated well with a gaining reach identified by stream gauging. Focused zones of groundwater discharge showed essentially no change in position over successive measurement periods. Results suggest DTS measurements will complement other techniques (e.g., seepage meters and stream gauging) and help further improve our understanding of groundwater–surface water dynamics in wetland streams.

Covariability of seasonal temperature and precipitation over the Iberian Peninsula in high-resolution regional climate simulations (1001-2099)

NASA Astrophysics Data System (ADS)

Fernández-Montes, S.; Gómez-Navarro, J. J.; Rodrigo, F. S.; García-Valero, J. A.; Montávez, J. P.

2017-04-01

Precipitation and surface temperature are interdependent variables, both as a response to atmospheric dynamics and due to intrinsic thermodynamic relationships and feedbacks between them. This study analyzes the covariability of seasonal temperature (T) and precipitation (P) across the Iberian Peninsula (IP) using regional climate paleosimulations for the period 1001-1990, driven by reconstructions of external forcings. Future climate (1990-2099) was simulated according to SRES scenarios A2 and B2. These simulations enable exploring, at high spatial resolution, robust and physically consistent relationships. In winter, positive P-T correlations dominate west-central IP (Pearson correlation coefficient ρ = + 0.43, for 1001-1990), due to prevalent cold-dry and warm-wet conditions, while this relationship weakens and become negative towards mountainous, northern and eastern regions. In autumn, negative correlations appear in similar regions as in winter, whereas for summer they extend also to the N/NW of the IP. In spring, the whole IP depicts significant negative correlations, strongest for eastern regions (ρ = - 0.51). This is due to prevalent frequency of warm-dry and cold-wet modes in these regions and seasons. At the temporal scale, regional correlation series between seasonal anomalies of temperature and precipitation (assessed in 31 years running windows in 1001-1990) show very large multidecadal variability. For winter and spring, periodicities of about 50-60 years arise. The frequency of warm-dry and cold-wet modes appears correlated with the North Atlantic Oscillation (NAO), explaining mainly co-variability changes in spring. For winter and some regions in autumn, maximum and minimum P-T correlations appear in periods with enhanced meridional or easterly circulation (low or high pressure anomalies in the Mediterranean and Europe). In spring and summer, the Atlantic Multidecadal Oscillation shows some fingerprint on the frequency of warm/cold modes. For future scenarios, an intensification of the negative P-T relationship is generally found, as a result of an increased frequency of the warm-dry mode.

Dynamical Heterogeneity in Granular Fluids and Structural Glasses

NASA Astrophysics Data System (ADS)

Avila, Karina E.

Our current understanding of the dynamics of supercooled liquids and other similar slowly evolving (glassy) systems is rather limited. One aspect that is particularly poorly understood is the origin and behavior of the strong non trivial fluctuations that appear in the relaxation process toward equilibrium. Glassy systems and granular systems both present regions of particles moving cooperatively and at different rates from other regions. This phenomenon is known as spatially heterogeneous dynamics. A detailed explanation of this phenomenon may lead to a better understanding of the slow relaxation process, and perhaps it could even help to explain the presence of the glass transition. This dissertation concentrates on studying dynamical heterogeneity by analyzing simulation data for models of granular materials and structural glasses. For dissipative granular fluids, the growing behavior of dynamical heterogeneities is studied for different densities and different degrees of inelasticity in the particle collisions. The correlated regions are found to grow rapidly as the system approaches dynamical arrest. Their geometry is conserved even when probing at different cutoff length in the correlation function or when the energy dissipation in the system is increased. For structural glasses, I test a theoretical framework that models dynamical heterogeneity as originated in the presence of Goldstone modes, which emerge from a broken continuous time reparametrization symmetry. This analysis is based on quantifying the size and the spatial correlations of fluctuations in the time variable and of other kinds of fluctuations. The results obtained here agree with the predictions of the hypothesis. In particular, the fluctuations associated to the time reparametrization invariance become stronger for low temperatures, long timescales, and large coarse graining lengths. Overall, this research points to dynamical heterogeneity to be described for granular systems similarly than for other glassy systems and it provides evidence in favor of a particular theory for the origin of dynamical heterogeneity.

Ostreopsis cf. ovata dynamics in the NW Mediterranean Sea in relation to biotic and abiotic factors

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

Carnicer, Olga; Guallar, Carles; IFREMER, DYNECO-PELAGOS Centre de Brest, Pointe du Diable BP70, 29280 Plouzane

2015-11-15

An expansion of the distribution of Ostreopsis cf. ovata, a dinoflagellate which produces palytoxin-like compounds, has been reported in recent years. Economical and social interests are affected by blooms, as they are responsible for respiratory and skin problems in humans and may cause damage to marine organisms. In order to identify the most influential environmental factors that trigger proliferations of O. cf. ovata in the area of the adjacent shallow rocky coast of the Ebro Delta (NW Mediterranean Sea) a three-year survey was performed on the metaphytic microalgae community growing on the macrophytes Jania rubens and Corallina elongata. Small-size diatomsmore » were more abundant than dinoflagellates; O. cf. ovata was identified as the only species present from the genus. Seawater temperature was the primary driver defining the ecological niche of O. cf. ovata. Freshwater and groundwater fluxes were more pronounced in southern than in northern sites, which may have resulted in a distinct O. cf. ovata spatial distribution, with the highest records of abundance and more frequent blooms in the north. In consequence, negative correlations between the abundance of O. cf. ovata and nitrate concentrations and significant positive correlation with salinity were observed. The temporal pattern of O. cf. ovata dynamics from mid-July to early-November is probably due to the fact that this species is observed only above a certain threshold temperature of seawater. Metaphytic cells of O. cf. ovata were smaller in the northern site than in the south, possibly as a result of an increase in cell division, coinciding with higher abundance, and this could be an indicator of favorable conditions. Toxicity in planktonic cells was negatively correlated with cell abundance in the water column, achieving maximum concentrations of 25 pg. PLTX eq cell{sup −1}. - Highlights: • Presence of a single Ostreopsis genotype in confirmed through qPCR. • Temperature confirmed as the most important parameter affecting its distribution. • Salinity positively correlated with Ostreopsis cf. ovata abundance. • Ostreopsis cf. ovata has a restricted ecological niche. • Toxicity in Ostreopsis planktonic cells negatively correlated with cell abundance.« less

Temperature Dependent Modal Test/Analysis Correlation of X-34 Fastrac Composite Rocket Nozzle

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Brunty, Joseph A. (Technical Monitor)

2001-01-01

A unique high temperature modal test and model correlation/update program has been performed on the composite nozzle of the FASTRAC engine for the NASA X-34 Reusable Launch Vehicle. The program was required to provide an accurate high temperature model of the nozzle for incorporation into the engine system structural dynamics model for loads calculation; this model is significantly different from the ambient case due to the large decrease in composite stiffness properties due to heating. The high-temperature modal test was performed during a hot-fire test of the nozzle. Previously, a series of high fidelity modal tests and finite element model correlation of the nozzle in a free-free configuration had been performed. This model was then attached to a modal-test verified model of the engine hot-fire test stand and the ambient system mode shapes were identified. A reduced set of accelerometers was then attached to the nozzle, the engine fired full-duration, and the frequency peaks corresponding to the ambient nozzle modes individually isolated and tracked as they decreased during the test. To update the finite-element model of the nozzle to these frequency curves, the percentage differences of the anisotropic composite moduli due to temperature variation from ambient, which had been used in the initial modeling and which were obtained by small sample coupon testing, were multiplied by an iteratively determined constant factor. These new properties were used to create high-temperature nozzle models corresponding to 10 second engine operation increments and tied into the engine system model for loads determination.

Numerically Exact Long Time Magnetization Dynamics Near the Nonequilibrium Kondo Regime

NASA Astrophysics Data System (ADS)

Cohen, Guy; Gull, Emanuel; Reichman, David; Millis, Andrew; Rabani, Eran

2013-03-01

The dynamical and steady-state spin response of the nonequilibrium Anderson impurity model to magnetic fields, bias voltages, and temperature is investigated by a numerically exact method which allows access to unprecedentedly long times. The method is based on using real, continuous time bold Monte Carlo techniques--quantum Monte Carlo sampling of diagrammatic corrections to a partial re-summation--in order to compute the kernel of a memory function, which is then used to determine the reduced density matrix. The method owes its effectiveness to the fact that the memory kernel is dominated by relatively short-time properties even when the system's dynamics are long-ranged. We make predictions regarding the non-monotonic temperature dependence of the system at high bias voltage and the oscillatory quench dynamics at high magnetic fields. We also discuss extensions of the method to the computation of transport properties and correlation functions, and its suitability as an impurity solver free from the need for analytical continuation in the context of dynamical mean field theory. This work is supported by the US Department of Energy under grant DE-SC0006613, by NSF-DMR-1006282 and by the US-Israel Binational Science Foundation. GC is grateful to the Yad Hanadiv-Rothschild Foundation for the award of a Rothschild Fellowship.

Effective interactions and dynamics of small passive particles in an active bacterial medium

NASA Astrophysics Data System (ADS)

Semeraro, Enrico F.; Devos, Juliette M.; Narayanan, Theyencheri

2018-05-01

This article presents an investigation of the interparticle interactions and dynamics of submicron silica colloids suspended in a bath of motile Escherichia coli bacteria. The colloidal microstructure and dynamics were probed by ultra-small-angle x-ray scattering and multi-speckles x-ray photon correlation spectroscopy, respectively. Both static and hydrodynamic interactions were obtained for different colloid volume fractions and bacteria concentrations as well as when the interparticle interaction potential was modified by the motility buffer. Results suggest that motile bacteria reduce the effective attractive interactions between passive colloids and enhance their dynamics at high colloid volume fractions. The enhanced dynamics under different static interparticle interactions can be rationalized in terms of an effective viscosity of the medium and unified by means of an empirical effective temperature of the system. While the influence of swimming bacteria on the colloid dynamics is significantly lower for small particles, the role of motility buffer on the static and dynamic interactions becomes more pronounced.

Dynamical spin accumulation in large-spin magnetic molecules

NASA Astrophysics Data System (ADS)

Płomińska, Anna; Weymann, Ireneusz; Misiorny, Maciej

2018-01-01

The frequency-dependent transport through a nanodevice containing a large-spin magnetic molecule is studied theoretically in the Kondo regime. Specifically, the effect of magnetic anisotropy on dynamical spin accumulation is of primary interest. Such accumulation arises due to finite components of frequency-dependent conductance that are off diagonal in spin. Here, employing the Kubo formalism and the numerical renormalization group method, we demonstrate that the dynamical transport properties strongly depend on the relative orientation of spin moments in electrodes of the device, as well as on intrinsic parameters of the molecule. In particular, the effect of dynamical spin accumulation is found to be greatly affected by the type of magnetic anisotropy exhibited by the molecule, and it develops for frequencies corresponding to the Kondo temperature. For the parallel magnetic configuration of the device, the presence of dynamical spin accumulation is conditioned by the interplay of ferromagnetic-lead-induced exchange field and the Kondo correlations.

Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study

NASA Astrophysics Data System (ADS)

Binder, Robert; Lauvergnat, David; Burghardt, Irene

2018-06-01

We report on high-dimensional quantum dynamical simulations of photoinduced exciton migration in a single-chain oligothiophene segment, in view of elucidating the controversial nature of the elementary exciton transport steps in semiconducting polymers. A novel first-principles parametrized Frenkel J aggregate Hamiltonian is employed that goes significantly beyond the standard Frenkel-Holstein Hamiltonian. Departing from a nonequilibrium state created by photoexcitation, these simulations provide evidence of an ultrafast two-timescale process at low temperatures, involving exciton-polaron formation within tens of femtoseconds (fs), followed by torsional relaxation on an ˜400 fs timescale. The second step is the driving force for exciton migration, as initial conjugation breaks are removed by dynamical planarization. The quantum coherent nature of the elementary exciton migration step is consistent with experimental observations highlighting the correlated and vibrationally coherent nature of the dynamics on ultrafast timescales.

Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study.

PubMed

Binder, Robert; Lauvergnat, David; Burghardt, Irene

2018-06-01

We report on high-dimensional quantum dynamical simulations of photoinduced exciton migration in a single-chain oligothiophene segment, in view of elucidating the controversial nature of the elementary exciton transport steps in semiconducting polymers. A novel first-principles parametrized Frenkel J aggregate Hamiltonian is employed that goes significantly beyond the standard Frenkel-Holstein Hamiltonian. Departing from a nonequilibrium state created by photoexcitation, these simulations provide evidence of an ultrafast two-timescale process at low temperatures, involving exciton-polaron formation within tens of femtoseconds (fs), followed by torsional relaxation on an ∼400  fs timescale. The second step is the driving force for exciton migration, as initial conjugation breaks are removed by dynamical planarization. The quantum coherent nature of the elementary exciton migration step is consistent with experimental observations highlighting the correlated and vibrationally coherent nature of the dynamics on ultrafast timescales.

Reversible and Irreversible Behavior of Glass-forming Materials from the Standpoint of Hierarchical Dynamical Facilitation

NASA Astrophysics Data System (ADS)

Keys, Aaron

2013-03-01

Using molecular simulation and coarse-grained lattice models, we study the dynamics of glass-forming liquids above and below the glass transition temperature. In the supercooled regime, we study the structure, statistics, and dynamics of excitations responsible for structural relaxation for several atomistic models of glass-formers. Excitations (or soft spots) are detected in terms of persistent particle displacements. At supercooled conditions, we find that excitations are associated with correlated particle motions that are sparse and localized, and the statistics and dynamics of these excitations are facilitated and hierarchical. Excitations at one point in space facilitate the birth and death of excitations at neighboring locations, and space-time excitation structures are microcosms of heterogeneous dynamics at larger scales. Excitation-energy scales grow logarithmically with the characteristic size of the excitation, giving structural-relaxation times that can be predicted quantitatively from dynamics at short time scales. We demonstrate that these same physical principles govern the dynamics of glass-forming systems driven out-of-equilibrium by time-dependent protocols. For a system cooled and re-heated through the glass transition, non-equilibrium response functions, such as heat capacities, are notably asymmetric in time, and the response to melting a glass depends markedly on the cooling protocol by which the glass was formed. We introduce a quantitative description of this behavior based on the East model, with parameters determined from reversible transport data, that agrees well with irreversible differential scanning calorimetry. We find that the observed hysteresis and asymmetric response is a signature of an underlying dynamical transition between equilibrium melts with no trivial spatial correlations and non-equilibrium glasses with correlation lengths that are both large and dependent upon the rate at which the glass is prepared. The correlation length corresponds to the size of amorphous domains bounded by excitations that remain frozen on the observation time scale, thus forming stripes when viewed in space and time. We elucidate properties of the striped phase and show that glasses of this type, traditionally prepared through cooling, can be considered a finite-size realization of the inactive phase formed by the s-ensemble in the space-time thermodynamic limit.

Impact of the extratropical dynamical modes upon troposphere temperature using an approach based on advection of temperature

NASA Astrophysics Data System (ADS)

Gimeno, Luis; Vidal, Oscar; Nieto, Raquel; de La Torre, Laura; García, Ricardo; Hernández, Emiliano; Bojariu, Roxana; Ribera, Pedro; Gallego, David

2003-03-01

Advection of temperature (AT) is used to diagnose the influence of changes in extratropical atmospheric circulation on air temperature. AT is calculated at three different pressure levels (850, 500 and 200 hPa) for the period 1958-98 using NCEP-NCAR reanalysis data. Global and hemispheric annual series of AT have a common feature consisting of positive values and trends at 850 and 500 hPa and negative values and trends at 200 hPa, together with quasi-biennial and quasi-quadrennial oscillations for most of the series. Significant correlations were found between most of the Northern Hemisphere and global AT series with the Arctic oscillation and between most of the Southern Hemisphere and global AT series with the Antarctic oscillation.

CO2 detection using polyethylenimine/starch functionalized AlGaN /GaN high electron mobility transistors

NASA Astrophysics Data System (ADS)

Chang, C. Y.; Kang, B. S.; Wang, H. T.; Ren, F.; Wang, Y. L.; Pearton, S. J.; Dennis, D. M.; Johnson, J. W.; Rajagopal, P.; Roberts, J. C.; Piner, E. L.; Linthicum, K. J.

2008-06-01

AlGaN /GaN high electron mobility transistors (HEMTs) functionalized with polyethylenimine/starch were used for detecting CO2 with a wide dynamic range of 0.9%-50% balanced with nitrogen at temperatures from 46to220°C. Higher detection sensitivity to CO2 gas was achieved at higher testing temperatures. At a fixed source-drain bias voltage of 0.5V, drain-source current of the functionalized HEMTs showed a sublinear correlation upon exposure to different CO2 concentrations at low temperature. The superlinear relationship was at high temperature. The sensor exhibited a reversible behavior and a repeatable current change of 32 and 47μA with the introduction of 28.57% and 37.5% CO2 at 108°C, respectively.

Linking belowground and aboveground phenology in two boreal forests in Northeast China.

PubMed

Du, Enzai; Fang, Jingyun

2014-11-01

The functional equilibrium between roots and shoots suggests an intrinsic linkage between belowground and aboveground phenology. However, much less understanding of belowground phenology hinders integrating belowground and aboveground phenology. We measured root respiration (Ra) as a surrogate for root phenology and integrated it with observed leaf phenology and radial growth in a birch (Betula platyphylla)-aspen (Populus davidiana) forest and an adjacent larch (Larix gmelinii) forest in Northeast China. A log-normal model successfully described the seasonal variations of Ra and indicated the initiation, termination and peak date of root phenology. Both root phenology and leaf phenology were highly specific, with a later onset, earlier termination, and shorter period of growing season for the pioneer tree species (birch and aspen) than the dominant tree species (larch). Root phenology showed later initiation, later peak and later termination dates than leaf phenology. An asynchronous correlation of Ra and radial growth was identified with a time lag of approximately 1 month, indicating aprioritization of shoot growth. Furthermore, we found that Ra was strongly correlated with soil temperature and air temperature, while radial growth was only significantly correlated with air temperature, implying a down-regulating effect of temperature. Our results indicate different phenologies between pioneer and dominant species and support a down-regulation hypothesis of plant phenology which can be helpful in understanding forest dynamics in the context of climate change.

High speed 2-dimensional temperature measurements of nanothermite composites: Probing thermal vs. Gas generation effects

NASA Astrophysics Data System (ADS)

Jacob, Rohit J.; Kline, Dylan J.; Zachariah, Michael R.

2018-03-01

This work investigates the reaction dynamics of metastable intermolecular composites through high speed spectrometry, pressure measurements, and high-speed color camera pyrometry. Eight mixtures including Al/CuO and Al/Fe2O3/xWO3 (x being the oxidizer mol. %) were reacted in a constant volume pressure cell as a means of tuning gas release and adiabatic temperature. A direct correlation between gas release, peak pressure, and pressurization rate was observed, but it did not correlate with temperature. When WO3 was varied as part of the stoichiometric oxidizer content, it was found that Al/Fe2O3/70% WO3 achieved the highest pressures and shortest burn time despite a fairly constant temperature between mixtures, suggesting an interplay between the endothermic Fe2O3 decomposition and the higher adiabatic flame temperature sustained by the Al/WO3 reaction in the composite. It is proposed that the lower ignition temperature of Al/WO3 leads to the initiation of the composite and its higher flame temperature enhances the gasification of Fe2O3, thus improving advection and propagation as part of a feedback loop that drives the reaction. Direct evidence of such gas release promoting reactivity was obtained through high speed pyrometry videos of the reaction. These results set the stage for nanoenergetic materials that can be tuned for specific applications through carefully chosen oxidizer mixtures.

Climatology of mesopause region nocturnal temperature, zonal wind, and sodium density observed by sodium lidar over Hefei, China (32°N, 117°E)

NASA Astrophysics Data System (ADS)

Li, T.; Ban, C.; Fang, X.; Li, J.; Wu, Z.; Xiong, J.; Feng, W.; Plane, J. M. C.

2017-12-01

The University of Science and Technology of China narrowband sodium temperature/wind lidar, located in Hefei, China (32°N, 117°E), was installed in November 2011 and have made routine nighttime measurements since January 2012. We obtained 154 nights ( 1400 hours) of vertical profiles of temperature, sodium density, and zonal wind, and 83 nights ( 800 hours) of vertical flux of gravity wave (GW) zonal momentum in the mesopause region (80-105 km) during the period of 2012 to 2016. In temperature, it is likely that the diurnal tide dominates below 100 km in spring, while the semidiurnal tide dominates above 100 km throughout the year. A clear semiannual variation in temperature is revealed near 90 km, likely related to the tropical mesospheric semiannual oscillation (MSAO). The variability of sodium density is positively correlated with temperature, suggesting that in addition to dynamics, the chemistry may also play an important role in the formation of sodium atoms. The observed sodium peak density is 1000 cm-3 higher than that simulated by the model. In zonal wind, the diurnal tide dominates in both spring and fall, while semidiurnal tide dominates in winter. The observed semiannual variation in zonal wind near 90 km is out-of-phase with that in temperature, consistent with tropical MSAO. The GW zonal momentum flux is mostly westward in fall and winter, anti-correlated with eastward zonal wind. The annual mean flux averaged over 87-97 km is -0.3 m2/s2 (westward), anti-correlated with eastward zonal wind of 10 m/s. The comparisons of lidar results with those observed by satellite, nearby radar, and simulated by model show generally good agreements.

Orientational dynamics in a room temperature ionic liquid: Are angular jumps predominant?

NASA Astrophysics Data System (ADS)

Das, Suman; Mukherjee, Biswaroop; Biswas, Ranjit

2018-05-01

Reorientational dynamics of the constituent ions in a room temperature ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), are explored via molecular dynamics simulations, and several features of orientation dynamics are summarized. The anion, [PF6]-, not only exhibits a higher propensity to orientation jumps than the cation, [BMIM]+ but also accesses a wider jump angle distribution and larger peak-angle. Jump and waiting time distributions for both the ions depict power-law dependences, suggesting temporally heterogeneous dynamics for the medium. This heterogeneity feature is further highlighted by the finding that the simulated first rank (ℓ = 1) and second rank (ℓ = 2) average reorientational correlation times reflect a severe break-down of Debye's ℓ(ℓ + 1) law for orientational diffusion in an isotropic homogeneous medium. Simulated average H-bond lifetime resides between the mean orientation jump and waiting times, while the structural H-bond relaxation suggests, as in normal liquids, a pronounced presence of translational motion of the partnering ions. Average simulated jump trajectories reveal a strong rotation-translation coupling and indicate relatively larger changes in spatial and angular arrangements for the anion during an orientation jump. In fact, a closer inspection of all these results points toward more heterogeneous dynamics for [PF6]- than [BMIM]+. This is a new observation and may simply be linked to the ion-size. However, such a generalization warrants further study.

Monitoring Bloom Dynamics of a Common Coastal Bioluminescent Ctenophore

DTIC Science & Technology

2008-01-01

profound impacts on coastal ecosystems. Although the causes of jellyfish blooms are not well understood, correlations have been made between...changes in jellyfish density and changes in physical factors, such as temperature and salinity, and biological factors, such as prey abundance and...Current sampling methods for jellyfish populations are done with net collections by hand at stations weekly, monthly, or seasonally. These time scales

Molecular dynamics and vibrational relaxations in liquid nitromethane.

NASA Astrophysics Data System (ADS)

Grazia Giorgini, Maria; Mariani, Leonardo; Morresi, Assunta; Paliani, Giulio; Cataliotti, Rosario Sergio

The vibrational relaxation processes of totally symmetric v1 (CH stretching and v5 (NO2 bending) motions of liquid nitromethane have been studied as a function of temperature and concentration in CD3NO2 and CCl4 solutions. The experimental vibrational correlation functions of these two modes have shown that relaxation is collision assisted and suitable for modelling with the stochastic Kubo-Rothschild theory.

Nuclear magnetic resonance investigation of dynamics in poly(ethylene oxide) based polyether-ester-sulfonate ionomers

NASA Astrophysics Data System (ADS)

Roach, David J.

Nuclear magnetic resonance (NMR) spectroscopy has been utilized to investigate the dynamics of poly(ethylene oxide)-based lithium sulfonate ionomer samples that have low glass transition temperatures. 1H and 7Li spin-lattice relaxation times (T1) of the bulk polymer and lithium ions, respectively, were measured and analyzed in samples with a range of ion contents. The temperature dependence of T1 values along with the presence of minima in T1 as a function of temperature enabled correlation times and activation energies to be obtained for both the segmental motion of the polymer backbone and the hopping motion of lithium cations. Similar activation energies for motion of both the polymer and lithium ions in the samples with lower ion content indicate that the polymer segmental motion and lithium ion hopping motion are correlated in these samples, even though lithium hopping is about ten times slower than the segmental motion. A divergent trend is observed for correlation times and activation energies of the highest ion content sample with 100% lithium sulfonation due to the presence of ionic aggregation. Details of the polymer and cation dynamics on the nanosecond timescale are discussed and complement the findings of X-ray scattering and Quasi Elastic Neutron Scattering experiments. Polymer backbone dynamics of single ion conducting poly(ethylene oxide) (PEO)-based ionomer samples with low glass transition temperatures (T g) have been investigated using solid-state nuclear magnetic resonance (NMR). Experiments detecting 13C with 1H decoupling under magic angle spinning (MAS) conditions identified the different components and relative mobilities of the polymer backbone of a suite of. lithium- and sodium-containing ionomer samples with varying cation contents. Variable temperature (203-373 K) 1H-13C cross-polarization MAS (CP-MAS) experiments also provided qualitative assessment of the differences in the motions of the polymer backbone components as a function of cation content. Each of the main backbone components (PEO spacer and isophthalate groups) exhibit distinct motions, following the trends expected for motional characteristics based on earlier Quasi Elastic Neutron Scattering and 1H spin-lattice relaxation rate measurements. The temperature dependences of 13C linewidths were used to both qualitatively and quantitatively examine the effects of cation content on PEO mobility. Variable contact time 1H-13C CP-MAS experiments were used to further assess the motions of the polymer backbone on the microsecond timescale. The motion of the PEO spacer, determined from the rate of magnetization transfer from 1H to 13C nuclei, in all ionic samples becomes similar for T [special characters omitted] 1.1 Tg, indicating that the motions of the polymer backbones on the microsecond timescale become insensitive to ion interactions. These results compliment previous findings and present an improved picture of the dependence of backbone dynamics on cation type and density in these amorphous PEO-based ionomer systems. 7Li PFG NMR experiments provided measurements of the self-diffusion coefficients for Li+ cations in the PEO600-y Li ionomer series over a range of temperatures. When the Tg values are taken into account, the self-diffusion coefficients of Li+ in each sample follow a similar trendline, indicating that lithium diffusion is independent of ion concentration at any given reduced inverse temperature, Tg/T. Ion aggregation increases Tg and slows both lithium cation diffusion and displacement, but there is no further slowing beyond the Tg effect in the PEO600-y Li ionomers samples. The differences in activation energies obtained from diffusion measurements and relaxation times suggest that at least one additional barrier must be overcome for cations emerge from local hopping motion to macroscopic cation transpfort. Using the Nernst- Einstein equation lithium diffusion coefficients were also calculated from conductivity measurements. The differences between the diffusion measured by the two separate techniques indicate the presence of ion pairs. The activation energy of lithium diffusion was found to be nearly identical between the PFG NMR and conductivity, suggesting that the conductivity and ionic diffusion are related to the same ionic dynamics. As the ion content within the PEO600-y Li samples increases the relative concentration of nonconducting ion pairs decrease. Also an increase in temperature causes a fraction of ion pairs to thermally dissociate into positive triple ions.

The role of climate in the dynamics of a hybrid zone in Appalachian salamanders

USGS Publications Warehouse

Walls, Susan

2009-01-01

I examined the potential influence of climate change on the dynamics of a previously studied hybrid zone between a pair of terrestrial salamanders at the Coweeta Hydrologic Laboratory, U.S. Forest Service, in the Nantahala Mountains of North Carolina, USA. A 16-year study led by Nelson G. Hairston, Sr. revealed that Plethodon teyahalee and Plethodon shermani hybridized at intermediate elevations, forming a cline between 'pure' parental P. teyahalee at lower elevations and 'pure' parental P. shermani at higher elevations. From 1974 to 1990 the proportion of salamanders at the higher elevation scored as 'pure' P. shermani declined significantly, indicating that the hybrid zone was spreading upward. To date there have been no rigorous tests of hypotheses for the movement of this hybrid zone. Using temperature and precipitation data from Coweeta, I re-analyzed Hairston's data to examine whether the observed elevational shift was correlated with variation in either air temperature or precipitation from the same time period. For temperature, my analysis tracked the results of the original study: the proportion of 'pure' P. shermani at the higher elevation declined significantly with increasing mean annual temperature, whereas the proportion of 'pure' P. teyahalee at lower elevations did not. There was no discernable relationship between proportions of 'pure' individuals of either species with variation in precipitation. From 1974 to 1990, low-elevation air temperatures at the Coweeta Laboratory ranged from annual means of 11.8 to 14.2 °C, compared with a 55-year average (1936-1990) of 12.6 °C. My re-analyses indicate that the upward spread of the hybrid zone is correlated with increasing air temperatures, but not precipitation, and provide an empirical test of a hypothesis for one factor that may have influenced this movement. My results aid in understanding the potential impact that climate change may have on the ecology and evolution of terrestrial salamanders in montane regions.

Interfaces in polymer nanocomposites – An NMR study

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

Böhme, Ute; Scheler, Ulrich, E-mail: scheler@ipfdd.de

Nuclear Magnetic Resonance (NMR) is applied for the investigation of polymer nanocomposites. Solid-state NMR is applied to study the modification steps to compatibilize layered double hydroxides with non-polar polymers. {sup 1}H relaxation NMR gives insight on the polymer dynamics over a wide range of correlation times. For the polymer chain dynamics the transverse relaxation time T{sub 2} is most suited. In this presentation we report on two applications of T{sub 2} measurements under external mechanical stress. In a low-field system relaxation NMR studies are performed in-situ under uniaxial stress. High-temperature experiments in a Couette cell permit the investigation of themore » polymer dynamics in the melt under shear flow.« less

First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2018-04-01

We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

Boson peak dynamics of natural polymer starch investigated by terahertz time-domain spectroscopy and low-frequency Raman scattering.

PubMed

Terao, Wakana; Mori, Tatsuya; Fujii, Yasuhiro; Koreeda, Akitoshi; Kabeya, Mikitoshi; Kojima, Seiji

2018-03-05

Terahertz time-domain spectroscopy and low-frequency Raman scattering were performed on the natural polymer starch to investigate the boson peak (BP) dynamics. In the infrared spectrum, the BP was observed at 0.99THz at the lowest temperature. Compared to the result from a previous study for vitreous glucose, both the frequency of the BP and absorption coefficient show lower values than those of the vitreous glucose. These behaviors originate from the longer correlation length of the medium-range order and lower concentration of hydroxyl groups in the starch. In the Raman spectrum, the BP was observed at 1.1THz at room temperature, although the BP was not observed around room temperature due to the excess wing of the fast relaxation modes in the infrared spectrum. The temperature dependence of ε″(ν) during the heating process and cooling process shows a hysteresis below 230K. During the heating process, kinks were observed at 140K and 230K. These kinks are attributed to the β-relaxation and the β wet -relaxation, respectively. Copyright © 2017 Elsevier B.V. All rights reserved.

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.

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.

Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography

DOE PAGES

Keedy, Daniel A.; Kenner, Lillian R.; Warkentin, Matthew; ...

2015-09-30

Determining the interconverting conformations of dynamic proteins in atomic detail is a major challenge for structural biology. Conformational heterogeneity in the active site of the dynamic enzyme cyclophilin A (CypA) has been previously linked to its catalytic function, but the extent to which the different conformations of these residues are correlated is unclear. Here we compare the conformational ensembles of CypA by multitemperature synchrotron crystallography and fixed-target X-ray free-electron laser (XFEL) crystallography. The diffraction-before-destruction nature of XFEL experiments provides a radiation-damage-free view of the functionally important alternative conformations of CypA, confirming earlier synchrotron-based results. We monitored the temperature dependences ofmore » these alternative conformations with eight synchrotron datasets spanning 100-310 K. Multiconformer models show that many alternative conformations in CypA are populated only at 240 K and above, yet others remain populated or become populated at 180 K and below. These results point to a complex evolution of conformational heterogeneity between 180-–240 K that involves both thermal deactivation and solvent-driven arrest of protein motions in the crystal. The lack of a single shared conformational response to temperature within the dynamic active-site network provides evidence for a conformation shuffling model, in which exchange between rotamer states of a large aromatic ring in the middle of the network shifts the conformational ensemble for the other residues in the network. Altogether, our multitemperature analyses and XFEL data motivate a new generation of temperature- and time-resolved experiments to structurally characterize the dynamic underpinnings of protein function.« less

Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography

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

Keedy, Daniel A.; Kenner, Lillian R.; Warkentin, Matthew

Determining the interconverting conformations of dynamic proteins in atomic detail is a major challenge for structural biology. Conformational heterogeneity in the active site of the dynamic enzyme cyclophilin A (CypA) has been previously linked to its catalytic function, but the extent to which the different conformations of these residues are correlated is unclear. Here we compare the conformational ensembles of CypA by multitemperature synchrotron crystallography and fixed-target X-ray free-electron laser (XFEL) crystallography. The diffraction-before-destruction nature of XFEL experiments provides a radiation-damage-free view of the functionally important alternative conformations of CypA, confirming earlier synchrotron-based results. We monitored the temperature dependences ofmore » these alternative conformations with eight synchrotron datasets spanning 100-310 K. Multiconformer models show that many alternative conformations in CypA are populated only at 240 K and above, yet others remain populated or become populated at 180 K and below. These results point to a complex evolution of conformational heterogeneity between 180-–240 K that involves both thermal deactivation and solvent-driven arrest of protein motions in the crystal. The lack of a single shared conformational response to temperature within the dynamic active-site network provides evidence for a conformation shuffling model, in which exchange between rotamer states of a large aromatic ring in the middle of the network shifts the conformational ensemble for the other residues in the network. Together, our multitemperature analyses and XFEL data motivate a new generation of temperature- and time-resolved experiments to structurally characterize the dynamic underpinnings of protein function.« less

Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography

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

Keedy, Daniel A.; Kenner, Lillian R.; Warkentin, Matthew

Determining the interconverting conformations of dynamic proteins in atomic detail is a major challenge for structural biology. Conformational heterogeneity in the active site of the dynamic enzyme cyclophilin A (CypA) has been previously linked to its catalytic function, but the extent to which the different conformations of these residues are correlated is unclear. Here we compare the conformational ensembles of CypA by multitemperature synchrotron crystallography and fixed-target X-ray free-electron laser (XFEL) crystallography. The diffraction-before-destruction nature of XFEL experiments provides a radiation-damage-free view of the functionally important alternative conformations of CypA, confirming earlier synchrotron-based results. We monitored the temperature dependences ofmore » these alternative conformations with eight synchrotron datasets spanning 100-310 K. Multiconformer models show that many alternative conformations in CypA are populated only at 240 K and above, yet others remain populated or become populated at 180 K and below. These results point to a complex evolution of conformational heterogeneity between 180-–240 K that involves both thermal deactivation and solvent-driven arrest of protein motions in the crystal. The lack of a single shared conformational response to temperature within the dynamic active-site network provides evidence for a conformation shuffling model, in which exchange between rotamer states of a large aromatic ring in the middle of the network shifts the conformational ensemble for the other residues in the network. Altogether, our multitemperature analyses and XFEL data motivate a new generation of temperature- and time-resolved experiments to structurally characterize the dynamic underpinnings of protein function.« less

Molecular, dynamic, and structural origin of inhomogeneous magnetization transfer in lipid membranes.

PubMed

Swanson, Scott D; Malyarenko, Dariya I; Fabiilli, Mario L; Welsh, Robert C; Nielsen, Jon-Fredrik; Srinivasan, Ashok

2017-03-01

To elucidate the dynamic, structural, and molecular properties that create inhomogeneous magnetization transfer (ihMT) contrast. Amphiphilic lipids, lamellar phospholipids with cholesterol, and bovine spinal cord (BSC) specimens were examined along with nonlipid systems. Magnetization transfer (MT), enhanced MT (eMT, obtained with double-sided radiofrequency saturation), ihMT (MT - eMT), and dipolar relaxation, T 1D , were measured at 2.0 and 11.7 T. The amplitude of ihMT ratio (ihMTR) is positively correlated with T 1D values. Both ihMTR and T 1D increase with increasing temperature in BSC white matter and in phospholipids and decrease with temperature in other lipids. Changes in ihMTR with temperature arise primarily from alterations in MT rather than eMT. Spectral width of MT, eMT, and ihMT increases with increasing carbon chain length. Concerted motions of phospholipids in white matter decrease proton spin diffusion leading to increased proton T 1D times and increased ihMT amplitudes, consistent with decoupling of Zeeman and dipolar spin reservoirs. Molecular specificity and dynamic sensitivity of ihMT contrast make it a suitable candidate for probing myelin membrane disorders. Magn Reson Med 77:1318-1328, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Trehalose Mediated Inhibition of Lactate Dehydrogenase from Rabbit Muscle. The Application of Kramers' Theory in Enzyme Catalysis.

PubMed

Hernández-Meza, Juan M; Sampedro, José G

2018-04-19

Lactate dehydrogenase (LDH) catalyzes the reduction of pyruvate to lactate by using NADH. LDH kinetics has been proposed to be dependent on the dynamics of a loop over the active site. Kramers' theory has been useful in the study of enzyme catalysis dependent on large structural dynamics. In this work, LDH kinetics was studied in the presence of trehalose and at different temperatures. In the absence of trehalose, temperature increase raised exponentially the LDH V max and revealed a sigmoid transition of K m toward a low-affinity state similar to protein unfolding. Notably, LDH V max diminished when in the presence of trehalose, while pyruvate affinity increased and the temperature-mediated binding site transition was hindered. The effect of trehalose on k cat was viscosity dependent as described by Kramers' theory since V max correlated inversely with the viscosity of the medium. As a result, activation energy ( E a ) for pyruvate reduction was dramatically increased by trehalose presence. This work provides experimental evidence that the dynamics of a structural component in LDH is essential for catalysis, i.e., the closing of the loop on the active site. While the trehalose mediated-increased of pyruvate affinity is proposed to be due to the compaction and/or increase of structural order at the binding site.

Spatio-Temporal Dynamics of Vegetation and Their Relationships with Climate in Southeast Asia Based on Three Satellite NDVI Products

NASA Astrophysics Data System (ADS)

Zhang, Y.; Zeng, Z.; Piao, S.

2014-12-01

Tropical vegetation plays an essential role for global biogeochemical cycles. An abundant literature focused on the vegetation dynamics in Amazon. It is shown that the Amazonian rainforest is strongly controlled by radiation, even during dry season. However, only few researches deal with tropical rainforest in Southeast Asia; the vegetation dynamics in Southeast Asia remain poorly understood. In this study, we investigated the spatio-temporal dynamics of vegetation in Southeast Asia with three independent satellite derived Normalized Difference Vegetation Index (NDVI) products (GIMMS AVHRR NDVI3g, SPOT, and MODIS) as well as the recently developed Sun Induced chlorophyll Fluorescence (SIF). We furthermore examined how climate drivers (precipitation, temperature and radiation) exert influences on the vegetation dynamics. We find that the three NDVI datasets are generally consistent with each other. At seasonal scale, NDVI decreases from the beginning to the end of the dry season; at interannual scale, dry season NDVI is positively correlated to precipitation but negatively correlated to radiation, while wet season NDVI is positively correlated to radiation. Compared to evergreen forests, deciduous forests have a larger NDVI decrease rate and more extended area with positive relationships between NDVI and precipitation during the dry season. SIF is lower during dry season than during wet season. Our results indicate that most forests in Southeast Asia, unlike in the Amazonian basin, are water-limited in the dry season but radiation-limited in the wet season. These results imply that droughts may have a stronger impact on forests in Southeast Asia than in Amazon.

Detailed studies of aviation fuel flowability

NASA Technical Reports Server (NTRS)

Mehta, H. K.; Armstrong, R. S.

1985-01-01

Six Jet A fuels, with varying compositions, were tested for low temperature flowability in a 190-liter simulator tank that modeled a section of a wing tank of a wide-body commercial airplane. The insulated tank was chilled by circulating coolant through the upper and lower surfaces. Flow-ability was determined as a function of fuel temperature by holdup, the fraction of unflowable fuel remaining in the tank after otherwise complete withdrawal. In static tests with subfreezing tank conditions, hold up varied with temperature and fuel composition. However, a general correlation of two or three classes of fuel type was obtained by plotting holdup as a function of the difference between freezing point and boundary-layer temperature, measured 0.6 cm above the bottom tank surface. Dynamic conditions of vibrations and slosh or rate of fuel withdrawal had very minor effects on holdup. Tests with cooling schedules to represent extreme, cold-day flights showed, at most, slight holdup for any combination of fuel type or dynamic conditions. Tests that superimposed external fuel heating and recirculation during the cooldown period indicates reduced hold up by modification of the low-temperature boundary layer. Fuel heating was just as effective when initiated during the later times of the tests as when applied continuously.

Analysis of natural convection in nanofluid-filled H-shaped cavity by entropy generation and heatline visualization using lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Rahimi, Alireza; Sepehr, Mohammad; Lariche, Milad Janghorban; Mesbah, Mohammad; Kasaeipoor, Abbas; Malekshah, Emad Hasani

2018-03-01

The lattice Boltzmann simulation of natural convection in H-shaped cavity filled with nanofluid is performed. The entropy generation analysis and heatline visualization are employed to analyze the considered problem comprehensively. The produced nanofluid is SiO2-TiO2/Water-EG (60:40) hybrid nanofluid, and the thermal conductivity and dynamic viscosity of used nanofluid are measured experimentally. To use the experimental data of thermal conductivity and dynamic viscosity, two sets of correlations based on temperature for six different solid volume fractions of 0.5, 1, 1.5, 2, 2.5 and 3 vol% are derived. The influences of different governing parameters such different aspect ratio, solid volume fractions of nanofluid and Rayleigh numbers on the fluid flow, temperature filed, average/local Nusselt number, total/local entropy generation and heatlines are presented.

Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models

NASA Astrophysics Data System (ADS)

Kim, Woong Kee; Shim, Ji Hoon; Kaviany, Massoud

2017-08-01

Predicting the fate of accident-melted nuclear fuel-cladding requires the understanding of the thermophysical properties which are lacking or have large scatter due to high-temperature experimental challenges. Using equilibrium classical molecular dynamics (MD), we predict the properties of melted UO2 and ZrO2 and compare them with the available experimental data and the predictive models. The existing interatomic potential models have been developed mainly for the polymorphic solid phases of these oxides, so they cannot be used to predict all the properties accurately. We compare and decipher the distinctions of those MD predictions using the specific property-related autocorrelation decays. The predicted properties are density, specific heat, heat of fusion, compressibility, viscosity, surface tension, and the molecular and electronic thermal conductivities. After the comparisons, we provide readily usable temperature-dependent correlations (including UO2-ZrO2 compounds, i.e. corium melt).

Soil moisture and properties estimation by assimilating soil temperatures using particle batch smoother: A new perspective for DTS

NASA Astrophysics Data System (ADS)

Dong, J.; Steele-Dunne, S. C.; Ochsner, T. E.; Van De Giesen, N.

2015-12-01

Soil moisture, hydraulic and thermal properties are critical for understanding the soil surface energy balance and hydrological processes. Here, we will discuss the potential of using soil temperature observations from Distributed Temperature Sensing (DTS) to investigate the spatial variability of soil moisture and soil properties. With DTS soil temperature can be measured with high resolution (spatial <1m, and temporal < 1min) in cables up to kilometers in length. Soil temperature evolution is primarily controlled by the soil thermal properties, and the energy balance at the soil surface. Hence, soil moisture, which affects both soil thermal properties and the energy that participates the evaporation process, is strongly correlated to the soil temperatures. In addition, the dynamics of the soil moisture is determined by the soil hydraulic properties.Here we will demonstrate that soil moisture, hydraulic and thermal properties can be estimated by assimilating observed soil temperature at shallow depths using the Particle Batch Smoother (PBS). The PBS can be considered as an extension of the particle filter, which allows us to infer soil moisture and soil properties using the dynamics of soil temperature within a batch window. Both synthetic and real field data will be used to demonstrate the robustness of this approach. We will show that the proposed method is shown to be able to handle different sources of uncertainties, which may provide a new view of using DTS observations to estimate sub-meter resolution soil moisture and properties for remote sensing product validation.

Uranus atmospheric dynamics and circulation

NASA Technical Reports Server (NTRS)

Allison, Michael; Beebe, Reta F.; Conrath, Barney J.; Hinson, David P.; Ingersoll, Andrew P.

1991-01-01

The observations, models, and theories relevant to the atmospheric dynamics and meteorology of Uranus are discussed. The available models for the large-scale heat transport and atmospheric dynamics as well as diagnostic interpretations of the Voyager data are reviewed. Some pertinent ideas and questions regarding the global circulation balance are considered, partly in comparison with other planetary atmospheres. The available data indicate atmospheric rotation at midlatitudes nearly 200 m/s faster than that of the planetary magnetic field. Analysis of the dynamical deformation of the shape and size of isobaric surfaces measured by the Voyager radio-occultation experiment suggests a subrotating equator at comparable altitudes. Infrared temperature retrievals above the cloud deck indicate a smaller equator-to-pole contrast than expected for purely radiative-convective equilibrium, but show local variations implying a latitudinally correlated decrease with altitude in the cloud-tracked wind.

Nonlinear two-dimensional terahertz photon echo and rotational spectroscopy in the gas phase.

PubMed

Lu, Jian; Zhang, Yaqing; Hwang, Harold Y; Ofori-Okai, Benjamin K; Fleischer, Sharly; Nelson, Keith A

2016-10-18

Ultrafast 2D spectroscopy uses correlated multiple light-matter interactions for retrieving dynamic features that may otherwise be hidden under the linear spectrum; its extension to the terahertz regime of the electromagnetic spectrum, where a rich variety of material degrees of freedom reside, remains an experimental challenge. We report a demonstration of ultrafast 2D terahertz spectroscopy of gas-phase molecular rotors at room temperature. Using time-delayed terahertz pulse pairs, we observe photon echoes and other nonlinear signals resulting from molecular dipole orientation induced by multiple terahertz field-dipole interactions. The nonlinear time domain orientation signals are mapped into the frequency domain in 2D rotational spectra that reveal J-state-resolved nonlinear rotational dynamics. The approach enables direct observation of correlated rotational transitions and may reveal rotational coupling and relaxation pathways in the ground electronic and vibrational state.

Climate-based models for West Nile Culex mosquito vectors in the Northeastern US

NASA Astrophysics Data System (ADS)

Gong, Hongfei; Degaetano, Arthur T.; Harrington, Laura C.

2011-05-01

Climate-based models simulating Culex mosquito population abundance in the Northeastern US were developed. Two West Nile vector species, Culex pipiens and Culex restuans, were included in model simulations. The model was optimized by a parameter-space search within biological bounds. Mosquito population dynamics were driven by major environmental factors including temperature, rainfall, evaporation rate and photoperiod. The results show a strong correlation between the timing of early population increases (as early warning of West Nile virus risk) and decreases in late summer. Simulated abundance was highly correlated with actual mosquito capture in New Jersey light traps and validated with field data. This climate-based model simulates the population dynamics of both the adult and immature mosquito life stage of Culex arbovirus vectors in the Northeastern US. It is expected to have direct and practical application for mosquito control and West Nile prevention programs.

Estimation of dc transport dynamics in strongly correlated (La,Pr,Ca)MnO{sub 3} film using an insulator-metal composite model for terahertz conductivity

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

Nguyen, T. V. A.; Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531; Hattori, A. N.

2014-07-14

Temperature-dependent conductivities at dc and terahertz (THz) frequency region (σ{sub THz}(ω,T)) were obtained for a strongly correlated (La{sub 0.275}Pr{sub 0.35}Ca{sub 0.375})MnO{sub 3} (LPCMO) film using THz time domain spectroscopy. A composite model that describes σ{sub THz}(ω,T) for LPCMO through the insulator-metal transition (IMT) was established by incorporating Austin-Mott model characterizing the hopping of localized electrons and Drude model explaining the behavior of free electrons. This model enables us to reliably investigate the dc transport dynamics from THz conductivity measurement, i.e., simultaneously evaluate the dc conductivity and the competing composition of metal and insulator phases through the IMT, reflecting the changesmore » in microscopic conductivity of these phases.« less

Dynamical properties and extremes of Northern Hemisphere climate fields over the past 60 years

NASA Astrophysics Data System (ADS)

Faranda, Davide; Messori, Gabriele; Alvarez-Castro, M. Carmen; Yiou, Pascal

2017-12-01

Atmospheric dynamics are described by a set of partial differential equations yielding an infinite-dimensional phase space. However, the actual trajectories followed by the system appear to be constrained to a finite-dimensional phase space, i.e. a strange attractor. The dynamical properties of this attractor are difficult to determine due to the complex nature of atmospheric motions. A first step to simplify the problem is to focus on observables which affect - or are linked to phenomena which affect - human welfare and activities, such as sea-level pressure, 2 m temperature, and precipitation frequency. We make use of recent advances in dynamical systems theory to estimate two instantaneous dynamical properties of the above fields for the Northern Hemisphere: local dimension and persistence. We then use these metrics to characterize the seasonality of the different fields and their interplay. We further analyse the large-scale anomaly patterns corresponding to phase-space extremes - namely time steps at which the fields display extremes in their instantaneous dynamical properties. The analysis is based on the NCEP/NCAR reanalysis data, over the period 1948-2013. The results show that (i) despite the high dimensionality of atmospheric dynamics, the Northern Hemisphere sea-level pressure and temperature fields can on average be described by roughly 20 degrees of freedom; (ii) the precipitation field has a higher dimensionality; and (iii) the seasonal forcing modulates the variability of the dynamical indicators and affects the occurrence of phase-space extremes. We further identify a number of robust correlations between the dynamical properties of the different variables.

Correlations of microstructure with dynamic and quasi-static fracture in a plain carbon steel

NASA Astrophysics Data System (ADS)

Couque, H.; Asaro, R. J.; Duffy, J.; Lee, S. H.

1988-09-01

An investigation was conducted into the effects of temperature, loading rate, and various micro-structural parameters on the initiation of plane strain fracture of a plain carbon AISI 1020 steel. Ferrite and prior austenite grain sizes were chosen as the principal microstructural features to be in-vestigated. The microstructural variations were accomplished by changing the austenitizing tempera-ture and by altering the cooling rate during normalization. Fracture toughness tests were conducted using precracked notched round bars loaded in tension to produce two stress intensity rates, viz., K 1 = 1 MPa √m s-1 and K 1 = 2 × 106 MPa √m s-1. In addition, Charpy impact tests along with quasistatic and high rate plasticity tests were conducted. The plasticity tests were done in torsion at shear strain rates ofoverline γ = 5.0 × 10^{ - 4} s^{ - 1 } and overline γ = 1.5 × 10^{3 } s^{ - 1} . Testing temperatures covered the range from -150 °C to 150 °C which encompassed fracture initiation modes involving transgranular cleavage to fully ductile fracture. Micromechanical processes involved in void and cleavage micro-crack formation were identified and quantified. For these purposes notched round tensile tests and subsequent metallographic observations along with TEM and SEM observations of the plane strain fracture toughness specimens were performed. The experimental results and quantitative micro-modeling using simple fracture models provide a means of correlating both quasistatic and dynamic fracture toughness with microstructures.

Dynamic characteristics of soil respiration in Yellow River Delta wetlands, China

NASA Astrophysics Data System (ADS)

Wang, Xiao; Luo, Xianxiang; Jia, Hongli; Zheng, Hao

2018-02-01

The stable soil carbon (C) pool in coastal wetlands, referred to as "blue C", which has been extensively damaged by climate change and soil degradation, is of importance to maintain global C cycle. Therefore, to investigate the dynamic characteristics of soil respiration rate and evaluate C budgets in coastal wetlands are urgently. In this study, the diurnal and seasonal variation of soil respiration rate in the reed wetland land (RL) and the bare wetland land (BL) was measured in situ with the dynamic gas-infrared CO2 method in four seasons, and the factors impacted on the dynamic characteristics of soil respiration were investigated. The results showed that the diurnal variation of soil respiration rate consistently presented a "U" curve pattern in April, July, and September, with the maximum values at 12:00 a.m. and the minimum values at 6:00 a.m. In the same season, the diurnal soil respiration rate in RL was significantly greater than those in BL (P < 0.05). In April, July, and September, the mean diurnal soil respiration rate was 0.14, 0.42, and 0.39 μmol m-2 s-1 in RL, 0.05, 0.22, 0.13, and 0.01 μmol m-2 s-1 in BL, respectively. Soil surface temperature was the primary factor that influenced soil respiration, which was confirmed by the exponential positive correlation between the soil respiration rate and soil surface temperature in BL and RL (P < 0.05). In addition, the high salinity of soils suppressed soil respiration, confirming by the significantly negative correlation between soil respiration rate and the content of soluble salt. These results will be useful for understanding the mechanisms underlying soil respiration and elevating C sequestration potential in the coastal wetlands.

Estimating indices of range shifts in birds using dynamic models when detection is imperfect

USGS Publications Warehouse

Clement, Matthew J.; Hines, James E.; Nichols, James D.; Pardieck, Keith L.; Ziolkowski, David J.

2016-01-01

There is intense interest in basic and applied ecology about the effect of global change on current and future species distributions. Projections based on widely used static modeling methods implicitly assume that species are in equilibrium with the environment and that detection during surveys is perfect. We used multiseason correlated detection occupancy models, which avoid these assumptions, to relate climate data to distributional shifts of Louisiana Waterthrush in the North American Breeding Bird Survey (BBS) data. We summarized these shifts with indices of range size and position and compared them to the same indices obtained using more basic modeling approaches. Detection rates during point counts in BBS surveys were low, and models that ignored imperfect detection severely underestimated the proportion of area occupied and slightly overestimated mean latitude. Static models indicated Louisiana Waterthrush distribution was most closely associated with moderate temperatures, while dynamic occupancy models indicated that initial occupancy was associated with diurnal temperature ranges and colonization of sites was associated with moderate precipitation. Overall, the proportion of area occupied and mean latitude changed little during the 1997–2013 study period. Near-term forecasts of species distribution generated by dynamic models were more similar to subsequently observed distributions than forecasts from static models. Occupancy models incorporating a finite mixture model on detection – a new extension to correlated detection occupancy models – were better supported and may reduce bias associated with detection heterogeneity. We argue that replacing phenomenological static models with more mechanistic dynamic models can improve projections of future species distributions. In turn, better projections can improve biodiversity forecasts, management decisions, and understanding of global change biology.

The Dynamics of Microcystis Genotypes and Microcystin Production and Associations with Environmental Factors during Blooms in Lake Chaohu, China

PubMed Central

Yu, Li; Kong, Fanxiang; Zhang, Min; Yang, Zhen; Shi, Xiaoli; Du, Mingyong

2014-01-01

Lake Chaohu, which is a large, shallow, hypertrophic freshwater lake in southeastern China, has been experiencing lake-wide toxic Microcystis blooms in recent decades. To illuminate the relationships between microcystin (MC) production, the genotypic composition of the Microcystis community and environmental factors, water samples and associated environmental data were collected from June to October 2012 within Lake Chaohu. The Microcystis genotypes and MC concentrations were quantified using quantitative real-time PCR (qPCR) and HPLC, respectively. The results showed that the abundances of Microcystis genotypes and MC concentrations varied on spatial and temporal scales. Microcystis exists as a mixed population of toxic and non-toxic genotypes, and the proportion of toxic Microcystis genotypes ranged from 9.43% to 87.98%. Both Pearson correlation and stepwise multiple regressions demonstrated that throughout the entire lake, the abundances of total and toxic Microcystis and MC concentrations showed significant positive correlation with the total phosphorus and water temperature, suggesting that increases in temperature together with the phosphorus concentrations may promote more frequent toxic Microcystis blooms and higher concentrations of MC. Whereas, dissolved inorganic carbon (DIC) was negatively correlated with the abundances of total and toxic Microcystis and MC concentrations, indicating that rising DIC concentrations may suppress toxic Microcystis abundance and reduce the MC concentrations in the future. Therefore, our results highlight the fact that future eutrophication and global climate change can affect the dynamics of toxic Microcystis blooms and hence change the MC levels in freshwater. PMID:25474494

Long-range Li+ dynamics in the lithium argyrodite Li7PSe6 as probed by rotating-frame spin-lattice relaxation NMR.

PubMed

Epp, V; Gün, O; Deiseroth, H-J; Wilkening, M

2013-05-21

Lithium-rich argyrodites belong to a relatively new group of fast ion conducting solids. They might serve as powerful electrolytes in all-solid-state lithium-ion batteries being, from a medium-term point of view, the key technology when safe energy storage systems have to be developed. Spin-lattice relaxation (SLR) nuclear magnetic resonance (NMR) measurements carried out in the rotating frame of reference turned out to be the method of choice to study Li dynamics in argyrodites. When plotted as a function of the inverse temperature, the SLR rates log10(R1ρ) reveal an asymmetric diffusion-induced rate peak. The rate peak contains information on the Li jump rate, the activation energy of the hopping process as well as correlation effects. In particular, considering the high-temperature flank of the SLR NMR rate peak recorded in the rotating frame of reference, an activation energy of approximately 0.49 eV is found. This value represents long-range lithium jump diffusion in crystalline Li7PSe6. As an example, at 325 K the Li jump rate determined from SLR NMR is in the order of 1.4 × 10(5) s(-1). The pronounced asymmetry of the rate peak R1ρ(1/T) points to correlated Li motion. It is comparable to that which is typically found for structurally disordered materials showing a broad range of correlation times.

Measurement of the dynamic viscosity of hybrid engine oil -Cuo-MWCNT nanofluid, development of a practical viscosity correlation and utilizing the artificial neural network

NASA Astrophysics Data System (ADS)

Aghaei, Alireza; Khorasanizadeh, Hossein; Sheikhzadeh, Ghanbar Ali

2018-01-01

The main objectives of this study have been measurement of the dynamic viscosity of CuO-MWCNTs/SAE 5w-50 hybrid nanofluid, utilization of artificial neural networks (ANN) and development of a new viscosity model. The new nanofluid has been prepared by a two-stage procedure with volume fractions of 0.05, 0.1, 0.25, 0.5, 0.75 and 1%. Then, utilizing a Brookfield viscometer, its dynamic viscosity has been measured for temperatures of 5, 15, 25, 35, 45, 55 °C. The experimental results demonstrate that the viscosity increases by increasing the nanoparticles volume fraction and decreases by increasing temperature. Based on the experimental data the maximum and minimum nanofluid viscosity enhancements, when the volume fraction increases from 0.05 to 1, are 35.52% and 12.92% for constant temperatures of 55 and 15 °C, respectively. The higher viscosity of oil engine in higher temperatures is an advantage, thus this result is important. The measured nanofluid viscosity magnitudes in various shear rates show that this hybrid nanofluid is Newtonian. An ANN model has been employed to predict the viscosity of the CuO-MWCNTs/SAE 5w-50 hybrid nanofluid and the results showed that the ANN can estimate the viscosity efficiently and accurately. Eventually, for viscosity estimation a new temperature and volume fraction based third-degree polynomial empirical model has been developed. The comparison shows that this model is in good agreement with the experimental data.

Observation and correction of transient cavitation-induced PRFS thermometry artifacts during radiofrequency ablation, using simultaneous ultrasound/MR imaging.

PubMed

Viallon, Magalie; Terraz, Sylvain; Roland, Joerg; Dumont, Erik; Becker, Christoph D; Salomir, Rares

2010-04-01

MR thermometry based on the proton resonance frequency shift (PRFS) is the most commonly used method for the monitoring of thermal therapies. As the chemical shift of water protons is temperature dependent, the local temperature variation (relative to an initial baseline) may be calculated from time-dependent phase changes in gradient-echo (GRE) MR images. Dynamic phase shift in GRE images is also produced by time-dependent changes in the magnetic bulk susceptibility of tissue. Gas bubbles (known as "white cavitation") are frequently visualized near the RF electrode in ultrasonography-guided radio frequency ablation (RFA). This study aimed to investigate RFA-induced cavitation's effects by using simultaneous ultrasonography and MRI, to both visualize the cavitation and quantify the subsequent magnetic susceptibility-mediated errors in concurrent PRFS MR-thermometry (MRT) as well as to propose a first-order correction for the latter errors. RF heating in saline gels and in ex vivo tissues was performed with MR-compatible bipolar and monopolar electrodes inside a 1.5 T MR clinical scanner. Ultrasonography simultaneous to PRFS MRT was achieved using a MR-compatible phased-array ultrasonic transducer. PRFS MRT was performed interleaved in three orthogonal planes and compared to measurements from fluoroptic sensors, under low and, respectively, high RFA power levels. Control experiments were performed to isolate the main source of errors in standard PRFS thermometry. Ultrasonography, MRI and digital camera pictures clearly demonstrated generation of bubbles every time when operating the radio frequency equipment at therapeutic powers (> or = 30 W). Simultaneous bimodal (ultrasonography and MRI) monitoring of high power RF heating demonstrated a correlation between the onset of the PRFS-thermometry errors and the appearance of bubbles around the applicator. In an ex vivo study using a bipolar RF electrode under low power level (5 W), the MR measured temperature curves accurately matched the reference fluoroptic data. In similar ex vivo studies when applying higher RFA power levels (30 W), the correlation plots of MR thermometry versus fluoroptic data showed large errors in PRFS-derived temperature (up to 45 degrees C absolute deviation, positive or negative) depending not only on fluoroptic tip position but also on the RF electrode orientation relative to the B0 axis. Regions with apparent decrease in the PRFS-derived temperature maps as much as 30 degrees C below the initial baseline were visualized during RFA high power application. Ex vivo data were corrected assuming a Gaussian dynamic source of susceptibility, centered in the anode/cathode gap of the RF bipolar electrode. After correction, the temperature maps recovered the revolution symmetry pattern predicted by theory and matched the fluoroptic data within 4.5 degrees C mean offset. RFA induces dynamic changes in magnetic bulk susceptibility in biological tissue, resulting in large and spatially dependent errors of phase-subtraction-only PRFS MRT and unexploitable thermal dose maps. These thermometry artifacts were strongly correlated with the appearance of transient cavitation. A first-order dynamic model of susceptibility provided a useful method for minimizing these artifacts in phantom and ex vivo experiments.

Ion Dynamics in a Mixed-Cation Alkoxy-Ammonium Ionic Liquid Electrolyte for Sodium Device Applications.

PubMed

Pope, Cameron R; Kar, Mega; MacFarlane, Douglas R; Armand, Michel; Forsyth, Maria; O'Dell, Luke A

2016-10-18

The ion dynamics in a novel sodium-containing room-temperature ionic liquid (IL) consisting of an ether-functionalised quaternary ammonium cation and bis(trifluoromethylsulfonyl)amide [NTf 2 ] anion with various concentrations of Na[NTf 2 ] have been characterised using differential scanning calorimetry, impedance spectroscopy, diffusometry and NMR relaxation measurements. The IL studied has been specifically designed to dissolve a relatively large concentration of Na[NTf 2 ] salt (over 2 mol kg -1 ) as this has been shown to improve ion transport and conductivity. Consistent with other studies, the measured ionic conductivity and diffusion coefficients show that the overall ionic mobility decreases with decreasing temperature and increasing salt content. NMR relaxation measurements provide evidence for correlated dynamics between the ether-functionalised ammonium and Na cations, possibly with the latter species acting as cross-links between multiple ammonium cations. Finally, preliminary cyclic voltammetry experiments show that this IL can undergo stable electrochemical cycling and could therefore be potentially useful as an electrolyte in a Na-based device. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Energy loss of α-particle moving in warm dense deuterium plasma: Role of local field corrections

NASA Astrophysics Data System (ADS)

Fu, Zhen-Guo; Wang, Zhigang; Zhang, Ping

2017-11-01

We theoretically study the energy loss of α-particles traveling in the warm dense plasma (WDP) of deuterium (D) with temperatures from 10 to 100 eV and electron number densities from 1023 to 1024 cm-3. Beyond the random phase approximation (RPA) model, the extended Mermin dielectric function (MDF) model including the static and dynamic local field corrections (LFC) is employed in the calculations. Compared with the static LFC, the dynamic LFC introduced in the extended MDF model gives rise to a more significant departure from the RPA result. For the plasma conditions focused in this work, the departure induced by dynamic LFC reaches almost ˜ 30 % , which may be detected in the inertial confinement fusion (ICF) related experiment. Moreover, we find that the effect of static e-e collision may be of importance (unimportance) for the WDP of D with a temperature of tens (hundreds) of eV. Our findings may be important for ICF ignition since the uncertainty induced by the correlation effects between plasma component particles is crucial for the prediction of α-particle heating in fusion plasmas.

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.

Isolating long-wavelength fluctuation from structural relaxation in two-dimensional glass: cage-relative displacement

NASA Astrophysics Data System (ADS)

Shiba, Hayato; Keim, Peter; Kawasaki, Takeshi

2018-03-01

It has recently been revealed that long-wavelength fluctuation exists in two-dimensional (2D) glassy systems, having the same origin as that given by the Mermin-Wagner theorem for 2D crystalline solids. In this paper, we discuss how to characterise quantitatively the long-wavelength fluctuation in a molecular dynamics simulation of a lightly supercooled liquid. We employ the cage-relative mean-square displacement (MSD), defined on relative displacement to its cage, to quantitatively separate the long-wavelength fluctuation from the original MSD. For increasing system size the amplitude of acoustic long wavelength fluctuations not only increases but shifts to later times causing a crossover with structural relaxation of caging particles. We further analyse the dynamic correlation length using the cage-relative quantities. It grows as the structural relaxation becomes slower with decreasing temperature, uncovering an overestimation by the four-point correlation function due to the long-wavelength fluctuation. These findings motivate the usage of cage-relative MSD as a starting point for analysis of 2D glassy dynamics.

Radiative-photochemical response of the mesosphere to dynamical forcing

NASA Technical Reports Server (NTRS)

Frederick, J. E.

1981-01-01

Combination of the chemical continuity equation for odd oxygen with the second law of thermodynamics yields analytic solutions which describe the coupled behavior of temperature and ozone perturbations in response to an externally specified forcing. The results appear in a form which allows easy physical interpretation of the coupling between radiative and photochemical processes. When the forcing is chosen to mimic a planetary scale wave, the theory shows that photochemical acceleration of radiative damping reduces the amplitude of the temperature perturbation by an amount which increases with the wave period. Although ozone fluctuations are anti-correlated with those in temperature, minima in ozone do not coincide exactly in longitude with temperature maxima. The percentage variation in ozone increases upward and is always larger than that in temperature at the same pressure. This demonstrates that variations in ozone on constant pressure surfaces may serve as a sensitive indicator of wave activity in the mesosphere.

Ab-initio calculations on melting of thorium

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

Mukherjee, D., E-mail: debojyoti@barc.gov.in; Sahoo, B. D.; Joshi, K. D.

2016-05-23

Ab-initio molecular dynamics study has been performed on face centered cubic structured thorium to determine its melting temperature at room pressure. The ion-electron interaction potential energy calculated as a function of temperature for three volumes (a{sub 0}){sup 3} and (1.02a{sub 0}){sup 3} and (1.04a{sub 0}){sup 3} increases gradually with temperature and undergoes a sharp jump at ~2200 K, ~2100 K and ~1800 K, respectively. Here, a{sub 0} = 5.043 Å is the equilibrium lattice parameter at 0 K obtained from ab-initio calculations. These jumps in interaction energy are treated as due to the onset of melting and corresponding temperatures asmore » melting point. The melting point of 2100 K is close to the experimental value of 2023 K. Further, the same has been verified by plotting the atomic arrangement evolved at various temperatures and corresponding pair correlation functions.« less

Modeling Earth's surface topography: decomposition of the static and dynamic components

NASA Astrophysics Data System (ADS)

Guerri, M.; Cammarano, F.; Tackley, P. J.

2017-12-01

Isolating the portion of topography supported by mantle convection, the so-called dynamic topography, would give us precious information on vigor and style of the convection itself. Contrasting results on the estimate of dynamic topography motivate us to analyse the sources of uncertainties affecting its modeling. We obtain models of mantle and crust density, leveraging on seismic and mineral physics constraints. We use the models to compute isostatic topography and residual topography maps. Estimates of dynamic topography and associated synthetic geoid are obtained by instantaneous mantle flow modeling. We test various viscosity profiles and 3D viscosity distributions accounting for inferred lateral variations in temperature. We find that the patterns of residual and dynamic topography are robust, with an average correlation coefficient of 0.74 and 0.71, respectively. The amplitudes are however poorly constrained. For the static component, the considered lithospheric mantle density models result in topographies that differ, on average, 720 m, with peaks reaching 1.7 km. The crustal density models produce variations in isostatic topography averaging 350 m, with peaks of 1 km. For the dynamic component, we obtain peak-to-peak topography amplitude exceeding 3 km for all the tested mantle density and viscosity models. Such values of dynamic topography produce geoid undulations that are not in agreement with observations. Assuming chemical heterogeneities in the lower mantle, in correspondence with the LLSVPs (Large Low Shear wave Velocity Provinces), helps to decrease the amplitudes of dynamic topography and geoid, but reduces the correlation between synthetic and observed geoid. The correlation coefficients between the residual and dynamic topography maps is always less than 0.55. In general, our results indicate that, i) current knowledge of crust density, mantle density and mantle viscosity is still limited, ii) it is important to account for all the various sources of uncertainties when computing static and dynamic topography. In conclusion, a multidisciplinary approach, which involves multiple geophysics observations and constraints from mineral physics, is necessary for obtaining robust density models and, consequently, for properly estimating the dynamic topography.

Magnetic Fluctuations in the Hubbard Model on Kagome-based Frustrated Lattices

NASA Astrophysics Data System (ADS)

Udagawa, Masafumi; Motome, Yukitoshi

2008-03-01

We report our results on the interplay between electron correlation and magnetic fluctuations in the geometrically-frustrated Kagome and hyper-Kagome Hubbard models at half filling. These models have two different geometrical units important in the low-energy physics: the frustrated triangle and the non-frustrated loop with even-number sites. In order to treat both of them on equal footing, we apply cluster dynamical mean-field theory to large-size clusters up to 12 sites. By calculating the spin susceptibility χ(q, φ), we have found in the Kagome system that an anomalous one-dimensional magnetic correlation previously found near the Mott transition [1] is observed even in the non-interacting case at high temperature, and its temperature range gradually suppressed by increasing electron correlation. This behavior is ascribed to the nesting property at the van-Hove singularity preserved under electron correlation. We will also present the results for hyper-Kagome system in relation to the recent experiments on Na4Ir3O8 [2]. [1] T. Ohashi et al., Phys. Rev. Lett. 97, 066401 (2006)[2] Y. Okamoto et al., Phys. Rev. Lett. 99, 137207 (2007)

Spreading of correlations in the XXZ chain at finite temperatures

NASA Astrophysics Data System (ADS)

Bonnes, Lars; Läuchli, Andreas

2014-03-01

In a quantum quench, for instance by abruptly changing the interaction parameter in a spin chain, correlations can spread across the system but have to obey a speed limit set by the Lieb-Robinson bound. This results into a causal structure where the propagation front resembles a light-cone. One can ask how fast a correlation front actually propagates and how its velocity depends on the nature of the quench. This question is addressed by performing global quenches in the XXZ chain initially prepared in a finite-temperature state using minimally entangled typical thermal states (METTS). We provide numerical evidence that the spreading velocity of the spin correlation functions for the quench into the gapless phase is solely determined by the value of the final interaction and the amount of excess energy of the system. This is quite surprising as the XXZ model is integrable and its dynamics is constrained by a large amount of conserved quantities. In particular, the spreading velocity seems to interpolate linearly from a universal value at T = ∞ to the spin wave velocity of the final Hamiltonian in the limit of zero excess energy for Δfinal > 0 .

Quantum-memory-assisted entropic uncertainty in spin models with Dzyaloshinskii-Moriya interaction

NASA Astrophysics Data System (ADS)

Huang, Zhiming

2018-02-01

In this article, we investigate the dynamics and correlations of quantum-memory-assisted entropic uncertainty, the tightness of the uncertainty, entanglement, quantum correlation and mixedness for various spin chain models with Dzyaloshinskii-Moriya (DM) interaction, including the XXZ model with DM interaction, the XY model with DM interaction and the Ising model with DM interaction. We find that the uncertainty grows to a stable value with growing temperature but reduces as the coupling coefficient, anisotropy parameter and DM values increase. It is found that the entropic uncertainty is closely correlated with the mixedness of the system. The increasing quantum correlation can result in a decrease in the uncertainty, and the robustness of quantum correlation is better than entanglement since entanglement means sudden birth and death. The tightness of the uncertainty drops to zero, apart from slight volatility as various parameters increase. Furthermore, we propose an effective approach to steering the uncertainty by weak measurement reversal.

The formation of topological defects in phase transitions

NASA Technical Reports Server (NTRS)

Hodges, Hardy M.

1989-01-01

It was argued, and fought through numerical work that the results of non-dynamical Monte Carlo computer simulations cannot be applied to describe the formation of topological defects when the correlation length at the Ginzburg temperature is significantly smaller than the horizon size. To test the current hypothesis that infinite strings at formation are essentially described by Brownian walks of size the correlation length at the Ginzburg temperature, fields at the Ginzburg temperature were equilibrated. Infinite structure do not exist in equilibrium for reasonable definitions of the Ginzburg temperature, and horizons must be included in a proper treatment. A phase transition, from small-scale to large-scale string or domain wall structure, is found to occur very close to the Ginzburg temperature, in agreement with recent work. The formation process of domain walls and global strings were investigated through the breaking of initially ordered states. To mimic conditions in the early Universe, cooling times are chosen so that horizons exist in the sample volume when topological structure formation occurs. The classical fields are evolved in real-time by the numerical solution of Langevin equations of motion on a three dimensional spatial lattice. The results indicate that it is possible for most of the string energy to be in small loops, rather than in long strings, at formation.

Atomic-scale reversibility in sheared glasses

NASA Astrophysics Data System (ADS)

Fan, Meng; Wang, Minglei; Liu, Yanhui; Schroers, Jan; Shattuck, Mark; O'Hern, Corey

Systems become irreversible on a macroscopic scale when they are sheared beyond the yield strain and begin flowing. Using computer simulations of oscillatory shear, we investigate atomic scale reversibility. We employ molecular dynamics simulations to cool binary Lennard-Jones liquids to zero temperature over a wide range of cooling rates. We then apply oscillatory quasistatic shear at constant pressure to the zero-temperature glasses and identify neighbor-switching atomic rearrangement events. We determine the critical strain γ*, beyond which atoms in the system do not return to their original positions upon reversing the strain. We show that for more slowly cooled glasses, the average potential energy is lower and the typical size of atomic rearrangements is smaller, which correlates with larger γ*. Finally, we connect atomic- and macro-scale reversibility by determining the number of and correlations between the atomic rearrangements that occur as the system reaches the yield strain.

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.

Flow networks for Ocean currents

NASA Astrophysics Data System (ADS)

Tupikina, Liubov; Molkenthin, Nora; Marwan, Norbert; Kurths, Jürgen

2014-05-01

Complex networks have been successfully applied to various systems such as society, technology, and recently climate. Links in a climate network are defined between two geographical locations if the correlation between the time series of some climate variable is higher than a threshold. Therefore, network links are considered to imply heat exchange. However, the relationship between the oceanic and atmospheric flows and the climate network's structure is still unclear. Recently, a theoretical approach verifying the correlation between ocean currents and surface air temperature networks has been introduced, where the Pearson correlation networks were constructed from advection-diffusion dynamics on an underlying flow. Since the continuous approach has its limitations, i.e., by its high computational complexity, we here introduce a new, discrete construction of flow-networks, which is then applied to static and dynamic velocity fields. Analyzing the flow-networks of prototypical flows we find that our approach can highlight the zones of high velocity by degree and transition zones by betweenness, while the combination of these network measures can uncover how the flow propagates within time. We also apply the method to time series data of the Equatorial Pacific Ocean Current and the Gulf Stream ocean current for the changing velocity fields, which could not been done before, and analyse the properties of the dynamical system. Flow-networks can be powerful tools to theoretically understand the step from system's dynamics to network's topology that can be analyzed using network measures and is used for shading light on different climatic phenomena.

Dynamics and conformations of PEO chains chemically bonded on silica: comparison between 1H and 2H NMR.

PubMed

Tajouri, T; Hommel, H

2007-06-01

1H NMR was used to study the motion of monomer units in a layer of poly(ethylene oxide) chains grafted on silica. First, the dependence of the relaxation times on the grafting ratios is discussed qualitatively from a phenomenological point of view. Next, the NMR line narrowing effect by high-speed rotation is observed in the same samples with different grafting ratios. The magic angle spinning technique permits determination of two correlation times for each grafting ratio: tau(c) characteristic of an environment with a fast motion and tau(l) characteristic of an environment with a slow motion. In addition, the dynamics of these grafted chains are investigated by deuterium NMR (2H NMR), which is sensitive to the anisotropy of molecular motion. The evolution has been studied for two extreme grafting ratios and each time as a function of temperature. The anisotropy is more marked at low temperatures and for a low grafting ratio. The results are consistent with the 1H NMR relaxation times measured as a function of temperature. Copyright 2007 John Wiley & Sons, Ltd.

Dynamic thermal tomography for nondestructive inspection of aging aircraft

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

Del Grande, N.K.; Dolan, K.W.; Durbin, P.F.

1993-11-01

The authors apply dual-band infrared (DBIR) imaging as a dynamic thermal tomography tool for wide area inspection of a Boeing 737 aircraft and several Boeing KC-135 aircraft panels. The analyses are discussed in this report. After flash-heating the aircraft skin, they record synchronized DBIR images every 40 ms, from onset to 8 seconds after the heat flash. They analyze selective DBIR image ratios which enhance surface temperature contrast and remove surface-emissivity clutter. The Boeing 737 and KC-135 aircraft fuselage panels have varying percent thickness losses from corrosion. They established the correlation of percent thickness loss with surface temperature rise (abovemore » ambient) for a partially corroded F-18 wing box structure and several aluminum plates which had 6 to 60% thickness losses at milled flat-bottom hole sites. Based on this correlation, lap splice temperatures rise 1C per 24 {plus_minus} 5% material loss at 0.4 s after the heat flash. They tabulate and map corrosion-related percent thickness loss effects for the riveted Boeing 737, and the riveted Boeing KKC-135. They map the fuselage composite thermal inertia, based on the (inverse) slope of the surface temperature versus inverse square root of time. Composite thermal inertia maps characterized shallow skin defects within the lap splice at early times (< 0.3 s) and deeper skin defects within the lap splice at late times (> 0.4 s). Late time composite thermal inertia maps depict where corrosion-related thickness losses occur (e.g., on the inside of the Boeing 737 lap splice, beneath the galley and the latrine). Lap splice sites on a typical Boeing KC-135 panel with low composite thermal inertia values had high skin-thickness losses from corrosion.« 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.

Simulated permafrost soil thermal dynamics during 1960-2009 in eight offline processed-based models

NASA Astrophysics Data System (ADS)

Peng, S.; Gouttevin, I.; Krinner, G.; Ciais, P.

2013-12-01

Permafrost soil thermal dynamics not only determine the status of permafrost, but also have large impacts on permafrost organic carbon decomposition. Here, we used eight processed based models that participated in the Vulnerability Permafrost Carbon Research Coordination Network (RCN) project to investigate: (1) the trends in soil temperature at different depths over the northern hemisphere permafrost region during the past five decades, and (2) which factors drive trends and inter-annual variability of permafrost soil temperature? The simulated annual soil temperature at 20cm increases by ~0.02 °C per year from 1960 to 2009 (ranging from 0.00 °C per year in CoLM to 0.04 °C per year in ISBA). Most models simulated more warming of soil in spring and winter than in summer and autumn, although there were different seasonal trends in different models. Trends in soil temperature decrease with soil depth in all models. To quantify the contributions of various factors (air temperature, precipitation, downward longwave radiation etc.) to trends and inter-annual variation in soil temperature, we ran offline models with detrended air temperature, precipitation, downward longwave radiation, respectively. Our results suggest that both annual air temperature and downward longwave radiation significantly correlate with annual soil temperature. Moreover, trend in air temperature and downward longwave radiation contribute 30% and 60% to trends in soil temperature (0 - 200cm), respectively, during the period 1960-2009. Spatial distributions of trend in annual soil temperature at 20cm from R01 simulations of (a) CLM4, (b) CoLM, (c) ISBA, (d) JULES, (e) LPJ_GUESS, (f) ORCHIDEE, (g) UVic and (h) UW-VIC during the period 1960-2009.

Microscopic dynamics of water around unfolded structures of barstar at room temperature

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

Pal, Somedatta; Chakraborty, Kaushik; Khatua, Prabir

2015-02-07

The breaking of the native structure of a protein and its influences on the dynamic response of the surrounding solvent is an important issue in protein folding. In this work, we have carried out atomistic molecular dynamics simulations to unfold the protein barstar at two different temperatures (400 K and 450 K). The two unfolded forms obtained at such high temperatures are further studied at room temperature to explore the effects of nonuniform unfolding of the protein secondary structures along two different pathways on the microscopic dynamical properties of the surface water molecules. It is demonstrated that though the structuralmore » transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers. Moreover, it is noticed that the effects of nonuniform unfolding of the protein segments on the relaxation times of the protein–water (PW) and the water–water (WW) hydrogen bonds are correlated with hindered hydration water motions. However, the kinetics of breaking and reformation of such hydrogen bonds are found to be influenced differently at the interface. It is observed that while the effects of unfolding on the PW hydrogen bond kinetics seem to be minimum, but the kinetics involving the WW hydrogen bonds around the protein segments exhibit noticeably heterogeneous characteristics. We believe that this is an important observation, which can provide valuable insights on the origin of heterogeneous influence of unfolding of a protein on the microscopic properties of its hydration water.« less

NDVI dynamics of the taiga zone in connection with modern climate changes

NASA Astrophysics Data System (ADS)

Bobkov, A.; Panidi, E.; Torlopova, N.; Tsepelev, V.

2015-04-01

This research is dedicated to the investigation of the relations between the XXI century climate changes and Normalized Difference Vegetation Index (NDVI) variability of the taiga zone. For this purposes was used the observations of vegetation variability on the test area located nearby Syktyvkar city (Komi Republic, Russia), 16-day averages of NDVI data derived from TERRA/MODIS space imagery (spatial resolution is about 250 meters), and the air temperature and precipitation observations from Syktyvkar meteorological station. The research results confirmed the statistically significant positive correlation between NDVI and air temperature for all vegetation types of the test area, for both spring and autumn seasons. The weakest correlation was found for coniferous forest, namely, pine forest on poor soils, and the strongest correlation was found for meadows and bogs. Additionally the map of NDVI trends of the test area shows that the sectors of greatest positive trend located on the territories with non-forest cover, and as a result, the positive trend of air temperature is indicated most brightly on vegetation of non-forest lands. Thereby these lands can serve as climate changes indicator in the investigated region. The study was partially supported by Russian Foundation for Basic Research (RFBR), research project No. 14-05-00858 a.

Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids

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

Berthier, Ludovic; Charbonneau, Patrick; Department of Physics, Duke University, Durham, North Carolina 27708

Cavity point-to-set correlations are real-space tools to detect the roughening of the free-energy landscape that accompanies the dynamical slowdown of glass-forming liquids. Measuring these correlations in model glass formers remains, however, a major computational challenge. Here, we develop a general parallel-tempering method that provides orders-of-magnitude improvement for sampling and equilibrating configurations within cavities. We apply this improved scheme to the canonical Kob-Andersen binary Lennard-Jones model for temperatures down to the mode-coupling theory crossover. Most significant improvements are noted for small cavities, which have thus far been the most difficult to study. This methodological advance also enables us to study amore » broader range of physical observables associated with thermodynamic fluctuations. We measure the probability distribution of overlap fluctuations in cavities, which displays a non-trivial temperature evolution. The corresponding overlap susceptibility is found to provide a robust quantitative estimate of the point-to-set length scale requiring no fitting. By resolving spatial fluctuations of the overlap in the cavity, we also obtain quantitative information about the geometry of overlap fluctuations. We can thus examine in detail how the penetration length as well as its fluctuations evolve with temperature and cavity size.« less

Can trait patterns along gradients predict plant community responses to climate change?

PubMed

Guittar, John; Goldberg, Deborah; Klanderud, Kari; Telford, Richard J; Vandvik, Vigdis

2016-10-01

Plant functional traits vary consistently along climate gradients and are therefore potential predictors of plant community response to climate change. We test this space-for-time assumption by combining a spatial gradient study with whole-community turf transplantation along temperature and precipitation gradients in a network of 12 grassland sites in Southern Norway. Using data on eight traits for 169 species and annual vegetation censuses of 235 turfs over 5 yr, we quantify trait-based responses to climate change by comparing observed community dynamics in transplanted turfs to field-parameterized null model simulations. Three traits related to species architecture (maximum height, number of dormant meristems, and ramet-ramet connection persistence) varied consistently along spatial temperature gradients and also correlated to changes in species abundances in turfs transplanted to warmer climates. Two traits associated with resource acquisition strategy (SLA, leaf area) increased along spatial temperature gradients but did not correlate to changes in species abundances following warming. No traits correlated consistently with precipitation. Our study supports the hypothesis that spatial associations between plant traits and broad-scale climate variables can be predictive of community response to climate change, but it also suggests that not all traits with clear patterns along climate gradients will necessarily influence community response to an equal degree. © 2016 by the Ecological Society of America.

Recruitment of shrimp ( Pandalus borealis) in the Barents Sea related to spawning stock and environment

NASA Astrophysics Data System (ADS)

Aschan, Michaela; Ingvaldsen, Randi

2009-10-01

The shrimp spawn in autumn, and the females carry their eggs as out roe until spring when the larvae hatch. Within a period of 2 months the shrimp larvae settle to the bottom. It has been claimed that the year-class strength probably is determined during the larval phase. Today's assessment and forecast of the shrimp stock productivity and potential fishing yields are weak. This is partly due to poor knowledge on population dynamics from hatching until the shrimp are caught in the fishery at the age of 3 or 4 years. We, therefore, here identify the most important abiotic and biotic factors that affect recruitment in addition to spawning stock biomass. Since 1995, a net attached to the underbelly of the survey trawl used at the annual cruise in the Barents Sea has caught juvenile shrimp. The abundance of settled shrimp larvae varies in time and space. The recruitment to the fishery has been quite stable with the exception of the 1996 year-class, which was observed as 1-year-olds but has not been registered since. The temporal pattern of the three youngest year-classes is studied in relation to abiotic factors such as sea temperature, ice index and North Atlantic Oscillation, as well as biotic factors such as spawning stock biomass and presence of copepods, euphausiids and predating cod. Recruitment indices and factors identified by the Spearmann correlation to be significantly correlated with recruitment were used as input in a principal component analysis (PCA) and a generalized additive model (GAM) was applied. Abundance of 1-year-old shrimp is positively correlated to spawning stock biomass the previous year and to temperature of the previous winter, and negatively correlated with the number of 1-year-old cod. Two-year-old shrimp show significant correlation with temperature, whereas there is a strong negative correlation with euphausiids. Three-year-old shrimp are significantly correlated with the number of 2-year-old shrimp the previous year but negatively correlated to temperature at sampling time. This is probably due to less overlap with the main predator cod when cold. Ricker functions indicate an increased density-dependent mortality with age. When predicting the recruitment of shrimp to the fishery, the spawning stock biomass, the abundance of cod and euphausiids, as well as the temperature should be included.

The influence of mesoscopic confinement on the dynamics of imidazolium-based room temperature ionic liquids in polyether sulfone membranes.

PubMed

Thomaz, Joseph E; Bailey, Heather E; Fayer, Michael D

2017-11-21

The structural dynamics of a series of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (C n mimNTf 2 , n = 2, 4, 6, 10: ethyl-Emim; butyl-Bmim; hexyl-Hmim; decyl-Dmim) room temperature ionic liquids confined in the pores of polyether sulfone (PES 200) membranes with an average pore size of ∼350 nm and in the bulk liquids were studied. Time correlated single photon counting measurements of the fluorescence of the fluorophore coumarin 153 (C153) were used to observe the time-dependent Stokes shift (solvation dynamics). The solvation dynamics of C153 in the ionic liquids are multiexponential decays. The multiexponential functional form of the decays was confirmed as the slowest decay component of each bulk liquid matches the slowest component of the liquid dynamics measured by optical heterodyne-detected optical Kerr effect (OHD-OKE) experiments, which is single exponential. The fact that the slowest component of the Stokes shift matches the OHD-OKE data in all four liquids identifies this component of the solvation dynamics as arising from the complete structural randomization of the liquids. Although the pores in the PES membranes are large, confinement on the mesoscopic length scale results in substantial slowing of the dynamics, a factor of ∼4, for EmimNTf 2 , with the effect decreasing as the chain length increases. By DmimNTf 2 , the dynamics are virtually indistinguishable from those in the bulk liquid. The rotation relaxation of C153 in the four bulk liquids was also measured and showed strong coupling between the C153 probe and its environment.