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The concept of a "flow network"-a set of nodes and links which carries one or more flows-unites many different disciplines, including pipe flow, fluid flow, electrical, chemical reaction, ecological, epidemiological, neurological, communications, transportation, financial, economic and human social networks. This Feature Paper presents a generalized maximum entropy framework to infer the state of a flow network, including its flow rates and other properties, in probabilistic form. In this method, the network uncertainty is represented by a joint probability function over its unknowns, subject to all that is known. This gives a relative entropy function which is maximized, subject to the constraints, to determine the most probable or most representative state of the network. The constraints can include "observable" constraints on various parameters, "physical" constraints such as conservation laws and frictional properties, and "graphical" constraints arising from uncertainty in the network structure itself. Since the method is probabilistic, it enables the prediction of network properties when there is insufficient information to obtain a deterministic solution. The derived framework can incorporate nonlinear constraints or nonlinear interdependencies between variables, at the cost of requiring numerical solution. The theoretical foundations of the method are first presented, followed by its application to a variety of flow networks.
Solvent vapor annealing is as an effective and versatile alternative to thermal annealing to equilibrate and control the assembly of polymer chains in thin films. Here, we present scientific and practical aspects of the solvent vapor annealing method, including the discussion of such factors as non-equilibrium conformational states and chain dynamics in thin films in the presence of solvent. Homopolymer and block copolymer films have been used in model studies to evaluate the robustness and the reproducibility of the solvent vapor processing, as well as to assess polymer-solvent interactions under confinement. Advantages of utilizing a well-controlled solvent vapor environment, including practically interesting regimes of weakly saturated vapor leading to poorly swollen states, are discussed. Special focus is given to dual temperature control over the set-up instrumentation and to the potential of solvo-thermal annealing. The evaluated insights into annealing dynamics derived from the studies on block copolymer films can be applied to improve the processing of thin films of crystalline and conjugated polymers as well as polymer composite in confined geometries.
We present a survey for metal absorption systems traced by neutral oxygen over 3.2 < z < 6.5. Our survey uses Keck/ESI and VLT/X-Shooter spectra of 199 QSOs with redshifts up to 6.6. In total, we detect 74 OI absorbers, of which 57 are separated from the background QSO by more than 5000 km s(-1). We use a maximum likelihood approach to fit the distribution of OI lambda 1302 equivalent widths in bins of redshift and from this determine the evolution in number density of absorbers with W-1302 > 0.05 angstrom, of which there are 49 nonproximate systems in our sample. We find that the number density does not monotonically increase with decreasing redshift, as would naively be expected from the buildup of metal-enriched circumgalactic gas with time. The number density over 4.9 < z < 5.7 is a factor of 1.7-4.1 lower (68% confidence) than that over 5.7 < z < 6.5, with a lower value at z < 5.7 favored with 99% confidence. This decrease suggests that the fraction of metals in a low-ionization phase is larger at z similar to 6 than at lower redshifts. Absorption from highly ionized metals traced by CIV is also weaker in higher-redshift OI systems, supporting this picture. The evolution of OI absorbers implies that metal-enriched circumgalactic gas at z similar to 6 is undergoing an ionization transition driven by a strengthening ultraviolet background. This in turn suggests that the reionization of the diffuse intergalactic medium may still be ongoing at or only recently ended by this epoch.
Current algorithms for the real-time prediction of the Kp index use a combination of models empirically driven by solar wind measurements at the L1 Lagrange point and historical values of the index. In this study, we explore the limitations of this approach, examining the forecast for short and long lead times using measurements at L1 and Kp time series as input to artificial neural networks. We explore the relative efficiency of the solar wind-based predictions, predictions based on recurrence, and predictions based on persistence. Our modeling results show that for short-term forecasts of approximately half a day, the addition of the historical values of Kp to the measured solar wind values provides a barely noticeable improvement. For a longer-term forecast of more than 2 days, predictions can be made using recurrence only, while solar wind measurements provide very little improvement for a forecast with long horizon times. We also examine predictions for disturbed and quiet geomagnetic activity conditions. Our results show that the paucity of historical measurements of the solar wind for high Kp results in a lower accuracy of predictions during disturbed conditions. Rebalancing of input data can help tailor the predictions for more disturbed conditions.
We have investigated the structural dynamics in photoexcited 1,2-diiodotetrafluoroethane molecules (C2F4I2) in the gas phase experimentally using ultrafast electron diffraction and theoretically using FOMO-CASCI excited-state dynamics simulations. The molecules are excited by an ultraviolet femtosecond laser pulse to a state characterized by a transition from the iodine 5p perpendicular to orbital to a mixed 5p parallel to sigma hole and CF2 center dot antibonding orbital, which results in the cleavage of one of the carbon-iodine bonds. We have observed, with sub-Angstrom resolution, the motion of the nuclear wave packet of the dissociating iodine atom followed by coherent vibrations in the electronic ground state of the C2F4I radical. The radical reaches a stable classical (nonbridged) structure in less than 200 fs.
Hypervelocity stars are rare objects, mostly main-sequence (MS) B stars, traveling so fast that they will eventually escape from the Milky Way. Recently, it has been shown that the popular Hills mechanism, in which a binary system is disrupted via a close encounter with the supermassive black hole at the Galactic center, may not be their only ejection mechanism. The analyses of Gaia data ruled out a Galactic center origin for some of them, and instead indicated that they are extreme disk runaway stars ejected at velocities exceeding the predicted limits of classical scenarios (dynamical ejection from star clusters or binary supernova ejection). We present the discovery of a new extreme disk runaway star, PG 1610+062, which is a slowly pulsating B star bright enough to be studied in detail. A quantitative analysis of spectra taken with ESI at the Keck Observatory revealed that PG 1610+062 is a late B-type MS star of 4–5 M⊙ with low projected rotational velocity. Abundances (C, N, O, Ne, Mg, Al, Si, S, Ar, and Fe) were derived differentially with respect to the normal B star HD 137366 and indicate that PG 1610+062 is somewhat metal rich. A kinematic analysis, based on our spectrophotometric distance (17.3 kpc) and on proper motions from Gaia’s second data release, shows that PG 1610+062 was probably ejected from the Carina-Sagittarius spiral arm at a velocity of 550 ± 40 km s−1, which is beyond the classical limits. Accordingly, the star is in the top five of the most extreme MS disk runaway stars and is only the second among the five for which the chemical composition is known.
We present a feasibility study with several magnetic field configurations for creating spin-dependent forces that can split a low-energy ion beam by the Stern-Gerlach (SG) effect. To the best of our knowledge, coherent spin-splittings of charged particles have yet to be realised. Our proposal is based on ion source parameters taken from a recent experiment that demonstrated single-ion implantation from a high-brightness ion source combined with a radio-frequency Paul trap. The inhomogeneous magnetic fields can be created by permanently magnetised microstructures or from current-carrying wires with sizes in the micron range, such as those recently used in a successful implementation of the SG effect with neutral atoms. All relevant forces (Lorentz force and image charges) are taken into account, and measurable splittings are found by analytical and numerical calculations.
A better understanding of precipitation dynamics in the Indian subcontinent is required since India's society depends heavily on reliable monsoon forecasts. We introduce a non-linear, multiscale approach, based on wavelets and event synchronization, for unravelling teleconnection influences on precipitation. We consider those climate patterns with the highest relevance for Indian precipitation. Our results suggest significant influences which are not well captured by only the wavelet coherence analysis, the state-of-the-art method in understanding linkages at multiple timescales. We find substantial variation across India and across timescales. In particular, El Niño–Southern Oscillation (ENSO) and the Indian Ocean Dipole (IOD) mainly influence precipitation in the south-east at interannual and decadal scales, respectively, whereas the North Atlantic Oscillation (NAO) has a strong connection to precipitation, particularly in the northern regions. The effect of the Pacific Decadal Oscillation (PDO) stretches across the whole country, whereas the Atlantic Multidecadal Oscillation (AMO) influences precipitation particularly in the central arid and semi-arid regions. The proposed method provides a powerful approach for capturing the dynamics of precipitation and, hence, helps improve precipitation forecasting.
We studied the photoinduced ultrafast relaxation dynamics of the nucleobase thymine using gas-phase time-resolved photoelectron spectroscopy. By employing extreme ultraviolet pulses from high harmonic generation for photoionization, we substantially extend our spectral observation window with respect to previous studies. This enables us to follow relaxation of the excited state population all the way to low-lying electronic states including the ground state. In thymine, we observe relaxation from the optically bright (1)pi pi* state of thymine to a dark (1)n pi* state within 80 +/- 30 fs. The (1)n pi* state relaxes further within 3.5 +/- 0.3 ps to a low-lying electronic state. By comparison with quantum chemical simulations, we can unambiguously assign its spectroscopic signature to the (3)pi pi* state. Hence, our study draws a comprehensive picture of the relaxation mechanism of thymine including ultrafast intersystem crossing to the triplet manifold.
Strong light-matter coupling can re-arrange the exciton energies in organic semiconductors. Here, we exploit strong coupling by embedding a fullerene-free organic solar cell (OSC) photo-active layer into an optical microcavity, leading to the formation of polariton peaks and a red-shift of the optical gap. At the same time, the open-circuit voltage of the device remains unaffected. This leads to reduced photon energy losses for the low-energy polaritons and a steepening of the absorption edge. While strong coupling reduces the optical gap, the energy of the charge-transfer state is not affected for large driving force donor-acceptor systems. Interestingly, this implies that strong coupling can be exploited in OSCs to reduce the driving force for electron transfer, without chemical or microstructural modifications of the photoactive layer. Our work demonstrates that the processes determining voltage losses in OSCs can now be tuned, and reduced to unprecedented values, simply by manipulating the device architecture.
Charge transport layers (CTLs) are key components of diffusion controlled perovskite solar cells, however, they can induce additional non-radiative recombination pathways which limit the open circuit voltage (V-OC) of the cell. In order to realize the full thermodynamic potential of the perovskite absorber, both the electron and hole transport layer (ETL/HTL) need to be as selective as possible. By measuring the photoluminescence yield of perovskite/CTL heterojunctions, we quantify the non-radiative interfacial recombination currents in pin- and nip-type cells including high efficiency devices (21.4%). Our study comprises a wide range of commonly used CTLs, including various hole-transporting polymers, spiro-OMeTAD, metal oxides and fullerenes. We find that all studied CTLs limit the V-OC by inducing an additional non-radiative recombination current that is in most cases substantially larger than the loss in the neat perovskite and that the least-selective interface sets the upper limit for the V-OC of the device. Importantly, the V-OC equals the internal quasi-Fermi level splitting (QFLS) in the absorber layer only in high efficiency cells, while in poor performing devices, the V-OC is substantially lower than the QFLS. Using ultraviolet photoelectron spectroscopy and differential charging capacitance experiments we show that this is due to an energy level mis-alignment at the p-interface. The findings are corroborated by rigorous device simulations which outline important considerations to maximize the V-OC. This work highlights that the challenge to suppress non-radiative recombination losses in perovskite cells on their way to the radiative limit lies in proper energy level alignment and in suppression of defect recombination at the interfaces.
Perovskite solar cells (PSCs) are one of the main research topics of the photovoltaic community; with efficiencies now reaching up to 24%, PSCs are on the way to catching up with classical inorganic solar cells. However, PSCs have not yet reached their full potential. In fact, their efficiency is still limited by nonradiative recombination, mainly via trap-states and by losses due to the poor transport properties of the commonly used transport layers (TLs). Indeed, state-of-the-art TLs (especially if organic) suffer from rather low mobilities, typically within 10(-5) and 10(-2) cm(-2) V-1 s(-1), when compared to the high mobilities, 1-10 cm(-2) V-1 s(-1), measured for perovskites. This work presents a comprehensive analysis of the effect of the mobility, thickness, and doping density of the transport layers based on combined experimental and modeling results of two sets of devices made of a solution-processed high-performing triple-cation (PCE approximate to 20%). The results are also cross-checked on vacuum-processed MAPbI(3) devices. From this analysis, general guidelines on how to optimize a TL are introduced and especially a new and simple formula to easily calculate the amount of doping necessary to counterbalance the low mobility of the TLs.
Context. On 27 April 2015, when comet 67P/Churyumov-Gerasimenko was at 1.76 au from the Sun and moving toward perihelion, the OSIRIS and VIRTIS-M instruments on board the Rosetta spacecraft simultaneously observed the evolving dust and gas coma during a complete rotation of the comet. Aims. We aim to characterize the spatial distribution of dust, H2O, and CO2 gas in the inner coma. To do this, we performed a quantitative analysis of the release of dust and gas and compared the observed H2O production rate with the rate we calculated using a thermophysical model. Methods. For this study we selected OSIRIS WAC images at 612 nm (dust) and VIRTIS-M image cubes at 612 nm, 2700 nm (H2O emission band), and 4200 nm (CO2 emission band). We measured the average signal in a circular annulus to study the spatial variation around the comet, and in a sector of the annulus to study temporal variation in the sunward direction with comet rotation, both at a fixed distance of 3.1 km from the comet center. Results. The spatial correlation between dust and water, both coming from the sunlit side of the comet, shows that water is the main driver of dust activity in this time period. The spatial distribution of CO2 is not correlated with water and dust. There is no strong temporal correlation between the dust brightness and water production rate as the comet rotates. The dust brightness shows a peak at 0 degrees subsolar longitude, which is not pronounced in the water production. At the same epoch, there is also a maximum in CO2 production. An excess of measured water production with respect to the value calculated using a simple thermophysical model is observed when the head lobe and regions of the southern hemisphere with strong seasonal variations are illuminated (subsolar longitude 270 degrees-50 degrees). A drastic decrease in dust production when the water production (both measured and from the model) displays a maximum occurs when typical northern consolidated regions are illuminated and the southern hemisphere regions with strong seasonal variations are instead in shadow (subsolar longitude 50 degrees-90 degrees). Possible explanations of these observations are presented and discussed.
On 2015 July 18, near perihelion at a heliocentric distance of 1.28 au, the Visible InfraRed Thermal Imaging Spectrometer (VIRTIS-M) on board the Rosetta spacecraft had the opportunity of observing dust activity in the inner coma with a view of the night side (shadowed side) of comet 67P/Churyumov-Gerasimenko. At the time of the measurements we present here, we observe a dust plume that originates on the far side of the nucleus. We are able to identify the approximate location of its source at the boundary between the Hapi and Anuket regions, and we find that it has been in darkness for some hours before the observation. Assuming that this time span is equal to the conductive time scale, we obtain a thermal inertia in the range 25-36 W K-1 m(-2) s(-1/2). These thermal inertia values can be used to verify with a 3D finite-element method (REM) numerical code whether the surface and subsurface temperatures agree with the values found in the literature. We explored three different configurations: (1) a layer of water ice mixed with dust beneath a dust mantle of 5 mm with thermal inertia of 36 J m(-2) K-1 S-0.5 ; (2) the same structure, but with thermal inertia of 100 J m(-2) K-1 S-0.5; (3) an ice-dust mixture that is directly exposed. Of these three configurations, the first seems to be the most reasonable, both for the low thermal inertia and for the agreement with the surface and subsurface temperatures that have been found for the comet 67P/Churyumov-Gerasimenko. The spectral properties of the plume show that the visible dust color ranged from 16 +/- 4.8%/100 nm to 13 +/- 2.6%/100 nm, indicating that this plume has no detectable color gradient. The morphology of the plume can be classified as a narrow jet that has an estimated total ejected mass of between 6 and 19 tons when we assume size distribution indices between -2.5 and -3.
Time-resolved crystallography reveals allosteric communication aligned with molecular breathing
(2019)
A comprehensive understanding of protein function demands correlating structure and dynamic changes. Using time-resolved serial synchrotron crystallography, we visualized half-of-the-sites reactivity and correlated molecular-breathing motions in the enzyme fluoroacetate dehalogenase. Eighteen time points from 30 milliseconds to 30 seconds cover four turnover cycles of the irreversible reaction. They reveal sequential substrate binding, covalent-intermediate formation, setup of a hydrolytic water molecule, and product release. Small structural changes of the protein mold and variations in the number and placement of water molecules accompany the various chemical steps of catalysis. Triggered by enzyme-ligand interactions, these repetitive changes in the protein framework’s dynamics and entropy constitute crucial components of the catalytic machinery.
We investigate spin-wave resonance modes and their damping in insulating thin films of bismuth-substituted yttrium iron garnet by performing femtosecond magneto-optical pump-probe experiments. For large magnetic fields in the range below the magnetization saturation, we find that the damping of high-order standing spin-wave (SSW) modes is about 40 times lower than that for the fundamental one. The observed phenomenon can be explained by considering different features of magnetic anisotropy and exchange fields that, respectively, define the precession frequency for fundamental and high-order SSWs. These results provide further insight into SSWs in iron garnets and may be exploited in many new photomagnonic devices.
We consider the first-passage problem for N identical independent particles that are initially released uniformly in a finite domain Ω and then diffuse toward a reactive area Γ, which can be part of the outer boundary of Ω or a reaction centre in the interior of Ω. For both cases of perfect and partial reactions, we obtain the explicit formulas for the first two moments of the fastest first-passage time (fFPT), i.e., the time when the first out of the N particles reacts with Γ. Moreover, we investigate the full probability density of the fFPT. We discuss a significant role of the initial condition in the scaling of the average fFPT with the particle number N, namely, a much stronger dependence (1/N and 1/N² for partially and perfectly reactive targets, respectively), in contrast to the well known inverse-logarithmic behaviour found when all particles are released from the same fixed point. We combine analytic solutions with scaling arguments and stochastic simulations to rationalise our results, which open new perspectives for studying the relevance of multiple searchers in various situations of molecular reactions, in particular, in living cells.
We present an analysis of two pulsating subdwarf B stars PHL 457 and EQ Psc observed during the K2 mission. The K2 light curves of both stars show variation consistent with irradiation of a cooler companion by the hot subdwarf. They also show higher frequency oscillations consistent with pulsation. Using new spectroscopic data, we measured the radial velocity, effective temperature, surface gravity, and helium abundance of both hot subdwarfs as a function of orbital phase. We confirm the previously published spectroscopic orbit of PHL 457, and present the first spectroscopic orbit of EQ Psc. The orbital periods are 0.313 and 0.801 d, respectively. For EQPsc, we find a strong correlation between T-eff and orbital phase, due to contribution of light from the irradiated companion. We calculated amplitude spectra, identified significant pulsation frequencies, and searched for multiplets and asymptotic period spacings. By means of multiplets and period spacing, we identified the degrees of several pulsation modes in each star. The g-mode multiplets indicate subsynchronous core rotation with periods of 4.6 d (PHL 457) and 9.4 d (EQ Psc). We made spectral energy disctribution (SED) fits of PHL 457 and EQ Psc using available broad-band photometry and Gaia data. While the SED of PHL 457 shows no evidence of a cool companion, the SED for EQPsc clearly shows an infrared (IR) access consistent with a secondary with a temperature of about 6800K and a radius of 0.23 R-circle dot. This is the first detection of an IR access in any sdB + dM binary.
“A chain is only as strong as its weakest link” says the proverb. But what about a collection of statistically identical chains: How long till all chains fail? The answer to this question is given by the max-min of a matrix whose (i,j)entry is the failure time of link j of chain i: take the minimum of each row, and then the maximum of the rows' minima. The corresponding min-max is obtained by taking the maximum of each column, and then the minimum of the columns' maxima. The min-max applies to the storage of critical data. Indeed, consider multiple backup copies of a set of critical data items, and consider the (i,j) matrix entry to be the time at which item j on copy i is lost; then, the min-max is the time at which the first critical data item is lost. In this paper we address random matrices whose entries are independent and identically distributed random variables. We establish Poisson-process limit laws for the row's minima and for the columns' maxima. Then, we further establish Gumbel limit laws for the max-min and for the min-max. The limit laws hold whenever the entries' distribution has a density, and yield highly applicable approximation tools and design tools for the max-min and min-max of large random matrices. A brief of the results presented herein is given in: Gumbel central limit theorem for max-min and min-max