Uncovering the Lagrangian skeleton of turbulence

We present a technique that uncovers the Lagrangian building blocks of turbulence, and apply this technique to a quasi-two-dimensional turbulent flow experiment. Our analysis identifies an intricate network of attracting and repelling material lines. This chaotic tangle, the Lagrangian skeleton of turbulence, shows a level of complexity found previously only in theoretical and numerical examples of strange attractors. We quantify the strength (hyperbolicity) of each material line in the skeleton and demonstrate dramatically different mixing properties in different parts of the tangle.     

Lagrangian coherent structures and the smallest finite-time Lyapunov exponent

We point out that local minimizing curves, or troughs, of the smallest finite-time Lyapunov exponent (FTLE) field computed over a time interval [t(0), t] and graphed over trajectory positions at time t mark attracting Lagrangian coherent structures (LCSs) at t. For two-dimensional area-preserving flows, we conclude that computing the largest forward-time FTLE field by itself is sufficient for locating both repelling LCSs at t(0) and attracting LCSs at t. We illustrate our results on analytic examples, as well as on a two-dimensional experimental velocity field measured near a swimming jellyfish.     

Mitochondrial ROS production under cellular stress: comparison of different detection methods

Reactive oxygen species (ROS) are involved in the regulation of many physiological processes. However, overproduction of ROS under various cellular stresses results in cell death and organ injury and thus contributes to a broad spectrum of diseases and pathological conditions. The existence of different cellular sources for ROS and the distinct properties of individual ROS (their reactivity, lifetime, etc.) require adequate detection methods. We therefore compared different models of cellular stress and various ROS-sensitive dyes—2′,7′-dichlorodihydrofluorescein diacetate (DCF-DA), MitoSOX?, and MitoTracker® red CM-H₂XRos—using a confocal fluorescent imaging approach, which has the advantage of not only detecting but also of localizing intracellular sources for ROS. Confocal acquisition of DCF-DA fluorescence can be combined with ROS detection by the mitochondria-specific probes MitoSOX? and MitoTracker® red CM-H₂XRos. Specificity was controlled using various antioxidants such as Trolox and N-acetylcysteine. Using different fluorescent ROS-sensitive probes, we detected higher ROS production equally under cell starvation (IL-3 or serum depletion), hypoxia–reoxygenation, or treatment of cells with prooxidants. The detected increase in ROS was approximately threefold in IL-3-depleted 32D cells, approximately 3.5-fold in serum-deprived NIH cells, and 2.5-fold to threefold in hypoxic HL-1 cells, and these findings agree well with previously published spectrofluorometric measurements. In some cases, electron spin resonance (ESR) spectroscopy was used for the validation of results from confocal fluorescent imaging. Our data show that confocal fluorescent imaging and ESR data are in good agreement. Under cellular stress, mitochondrial ROS are released into the cytoplasm and may participate in many processes, but they do not escape from the cell.

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Online abstract Mitochondrial ROS production under cellular stress

     

Synthesis of Polymer Nanoparticles via Vapor Phase Deposition onto Liquid Substrates

In this article, the growth of polymer nanoparticles formed at the liquid–vapor interface via vapor phase polymerization is studied. The particles grow by polymer aggregation, which is driven by the surface tension interaction between the liquid and polymer. It is demonstrated that the mechanism of particle growth is determined by whether polymer particles remain at the liquid–vapor interface or submerge into the liquid. The position of the particles depends on the interaction between the polymer and the liquid. For example, the deposition of poly(n‐butyl acrylate) onto poly(dimethyl siloxane) and Krytox liquids leads to the formation of nanoparticles that remain at the liquid–vapor interface. The size of these particles increases as a function of deposition time. The deposition of poly(4‐vinylpyridine) onto poly(dimethyl siloxane) and Krytox leads to the formation of nanoparticles that submerge into the liquid. The size of these particles does not significantly change with deposition time. Our study offers a new rapid, one‐step synthetic approach for fabricating functional polymer nanoparticles for applications in catalysis, photonics, and drug delivery.

     

Chlorido(2,3,7,8,12,13,17,18‐octaethylporphyrinato)iron(III): a new triclinic polymorph of Fe(OEP)Cl

The previous structure determination of the title compound, [Fe(C₃₆H₄₄N₄)Cl], was of a monoclinic polymorph [Senge (2005). Acta Cryst. E 61 , m399–m400]. The crystal structure of a new triclinic polymorph has been determined based on single‐crystal X‐ray diffraction data collected at 100 K. The asymmetric unit contains one molecule of the high‐spin square‐pyramidal iron(III) porphyrinate. The structure exhibits distinct nonstatistical alternative positions for most atoms and was consequently modeled as a whole‐molecule disorder. The compound is characterized by an average Fe—N bond length of 2.065 (2) Å, an Fe—Cl bond length of 2.225 (4) Å, and the iron(III) cation displaced by 0.494 (4) Å from the plane of the 24‐atom porphyrinate core, essentially the same as in the previously determined polymorph. Common features of the porphyrin plane–plane stacking involve two types of synthons, each of which can be further stabilized with additional H...Cl interactions to the axial chloride ligand, exhibiting concerted interactions of H atoms from the ethyl groups with the π‐cloud electron density of adjacent molecules; the shortest methylene H‐atom contacts are in the range 2.75–2.91 Å, resulting in plane–plane separations of 3.407 (4) and 3.416 (4) Å, and the shortest methyl H‐atom contacts are 2.56–2.95 Å, resulting in plane–plane separations of 4.900 (5) and 4.909 (5) Å in the monoclinic polymorph. The plane‐to‐plane stacking synthons in the triclinic polymorph are similar, but at greater distances; the shortest methylene H‐atom contacts are 2.86–2.94 Å, resulting in plane–plane separations of 3.45 (2) and 3.45 (3) Å, and the shortest methyl H‐atom contacts are 2.89–3.20 Å, resulting in plane–plane separations of 5.081 (13) and 5.134 (13) Å, consistent with the density of the triclinic polymorph being 1.5% lower, suggesting lesser packing efficiency and lower stability in the triclinic polymorph. The major molecular differences found in the polymorphs is in three different orientations of the ethyl‐group side chains on the periphery of the porphyrin core.     

M(r, s)-ideals of compact operators

We study the position of compact operators in the space of all continuous linear operators and its subspaces in terms of ideals. One of our main results states that for Banach spaces X and Y the subspace of all compact operators K (X, Y) is an M(r ₁ r ₂, s ₁ s ₂)-ideal in the space of all continuous linear operators L(X, Y) whenever K (X,X) and K (Y, Y) are M(r ₁, s ₁)- and M(r ₂, s ₂)-ideals in L(X,X) and L(Y, Y), respectively, with r ₁ + s ₁/2 > 1 and r ₂ +s ₂/2 > 1. We also prove that the M(r, s)-ideal K (X, Y ) in L(X, Y ) is separably determined. Among others, our results complete and improve some well-known results on M-ideals.     

A QXP-based multistep docking procedure for accurate prediction of protein-ligand complexes

The two great challenges of the docking process are the prediction of ligand poses in a protein binding site and the scoring of the docked poses. Ligands that are composed of extended chains in their molecular structure display the most difficulties, predominantly because of the torsional flexibility. On the basis of the molecular docking program QXP-Flo+0802, we have developed a procedure particularly for ligands with a high degree of rotational freedom that allows the accurate prediction of the orientation and conformation of ligands in protein binding sites. Starting from an initial full Monte Carlo docking experiment, this was achieved by performing a series of successive multistep docking runs using a local Monte Carlo search with a restricted rotational angle, by which the conformational search space is limited. The method was established by using a highly flexible acetylcholinesterase inhibitor and has been applied to a number of challenging protein-ligand complexes known from the literature.     

Dark resonances for ground-state transfer of molecular quantum gases

One possible way to produce ultra-cold, high-phase-space-density quantum gases of molecules in the rovibronic ground state is given by molecule association from quantum-degenerate atomic gases on a Feshbach resonance and subsequent coherent optical multi-photon transfer into the rovibronic ground state. In ultra-cold samples of Cs₂ molecules, we observe two-photon dark resonances that connect the intermediate rovibrational level |v=73,J=2〉 with the rovibrational ground state |v=0,J=0〉 of the singlet X ¹ Σ _g ⁺ ground-state potential. For precise dark resonance spectroscopy we exploit the fact that it is possible to efficiently populate the level |v=73,J=2〉 by two-photon transfer from the dissociation threshold with the stimulated Raman adiabatic passage (STIRAP) technique. We find that at least one of the two-photon resonances is sufficiently strong to allow future implementation of coherent STIRAP transfer of a molecular quantum gas to the rovibrational ground state |v=0,J=0〉.