Crystal structure of the new FeSe(1-x) superconductor

The newly discovered superconductor FeSe(1-x) (x approximately 0.08, T(c)(onset) approximately 13.5 K at ambient pressure rising to 27 K at 1.48 GPa) exhibits a structural phase transition from tetragonal to orthorhombic below 70 K at ambient pressure-the crystal structure in the superconducting state shows remarkable similarities to that of the REFeAsO(1-x)F(x) (RE = rare earth) superconductors.     

Second SH3 domain of ponsin solved from powder diffraction

Determination of protein crystal structures is dependent on the growth of high-quality single crystals, a process that is not always successful. Optimum crystallization conditions must be systematically sought for, and microcrystalline powders are frequently obtained in failed attempts to grow the desired crystal. In materials science, structures of samples ranging from ceramics, pharmaceuticals, zeolites, etc., can nowadays be solved, almost routinely, from powdered samples, and there seems to be no fundamental reason, except the sheer size and complexity of the structures involved, why powder diffraction should not be employed to solve structures of small proteins. Indeed, recent work has shown that the high-quality powder diffraction data can be used in the study of protein crystal structures. We report the solution, model building, and refinement of a 67-residue protein domain crystal structure, with a cell volume of 64 879 A3, from powder diffraction. The second SH3 domain of ponsin, a protein of high biological significance due to its role in cellular processes, is determined and refined to resolution limits comparable to single-crystal techniques. Our results demonstrate the power and future applicability of the powder technique in structural biology.     

Application of polarity switching in the identification of the metabolites of RO9237

Polarity switching mass spectrometry is an efficient way to collect structural data on drug metabolites. The value of this approach is illustrated with the in vitro metabolism of RO9237. Metabolites are identified by positive and negative electrospray ionization (ESI) full scan mass spectrometry, MS/MS and MS(3) using unlabelled and (14)C-radiolabelled versions of the drug. Comparison of the relative detectability of these metabolites by +ESI and -ESI shows that neither ESI mode is universal. It is advantageous to screen for metabolites using both positive and negative ionization modes. This is especially true for phase II metabolism which tends to make molecules more polar and often more acidic. Identification of phase II metabolites also benefits greatly from MS(3) experiments because the conjugating groups typically are cleaved in MS/MS and information on the core structure is only obtained in MS(3). A special case of phase II metabolism is the generation of glutathione (GSH) conjugates from reactive metabolites. The detection of GSH conjugates also benefits from generating both positive and negative ESI mass spectral data.     

Synthesis of novel polyxanthenes from poly(arylene ether)s containing benzoyl groups

Poly(arylene ether)s ( 3 ), ( 4 ) containing pendant benzoyl groups as precursors for novel polyxanthenes ( 7 ), ( 8 ) were prepared by nucleophilic substitution reaction of 2,5-difluoro-4-benzoylbenzophenone ( 1 ) or 2,5-difluoro-4-(4-dodecylbenzoyl)-4′-dodecylbenzophenone ( 2 ) with hydroquinone derivatives in the presence of potassium carbonate in N,N-dimethylacetamide. The polycondensation proceeded smoothly at 165°C and produced poly(arylene ether)s with inherent viscosities up to 0.80 dL/g. The novel polyxanthenes were synthesized via the reduction of poly(arylene ether)s followed by the Friedel-Crafts cyclization of diol polymers. The structure of the polyxanthenes was characterized by ¹H-NMR and IR spectroscopies. Polyxanthene 8 was quite soluble in chloroform and THF. The 10% weight loss temperature of polyxanthene 7 was 510°C in nitrogen and it was 90°C higher than the corresponding poly(arylene ether) 3 . © 1997 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 35 : 2267–2272, 1997     

Terahertz spectroscopy techniques for explosives detection

Spectroscopy in the terahertz frequency range has demonstrated unique identification of both pure and military-grade explosives. There is significant potential for wide applications of the technology for nondestructive and nonintrusive detection of explosives and related devices. Terahertz radiation can penetrate most dielectrics, such as clothing materials, plastics, and cardboard. This allows both screening of personnel and through-container screening. We review the capabilities of the technology to detect and identify explosives and highlight some of the critical works in this area.     

Electroglottographic wavegrams: a technique for visualizing vocal fold dynamics noninvasively

A method for analyzing and displaying electroglottographic (EGG) signals (and their first derivative, DEGG) is introduced: the electroglottographic wavegram ("wavegram" hereafter). To construct a wavegram, the time-varying fundamental frequency is measured and consecutive individual glottal cycles are identified. Each cycle is locally normalized in duration and amplitude, the signal values are encoded by color intensity and the cycles are concatenated to display the entire voice sample in a single image, similar as in sound spectrography. The wavegram provides an intuitive means for quickly assessing vocal fold contact phenomena and their variation over time. Variations in vocal fold contact appear here as a sequence of events rather than single phenomena, taking place over a certain period of time, and changing with pitch, loudness and register. Multiple DEGG peaks are revealed in wavegrams to behave systematically, indicating subtle changes of vocal fold oscillatory regime. As such, EGG wavegrams promise to reveal more information on vocal fold contacting and de-contacting events than previous methods.     

Driven dynamics and rotary echo of a qubit tunably coupled to a harmonic oscillator

We have investigated the driven dynamics of a superconducting flux qubit that is tunably coupled to a microwave resonator. We find that the qubit experiences an oscillating field mediated by off-resonant driving of the resonator, leading to strong modifications of the qubit Rabi frequency. This opens an additional noise channel, and we find that low-frequency noise in the coupling parameter causes a reduction of the coherence time during driven evolution. The noise can be mitigated with the rotary-echo pulse sequence, which, for driven systems, is analogous to the Hahn-echo sequence.     

Dissolution of metallic uranium and its alloys, Part II: Screening study results: Identification of an effective non-thermal uranium dissolution method

Screening experiments were performed to evaluate reagent systems that deactivate pyrophoric, metallic depleted uranium waste streams at ambient temperature. The results presented led to the selection of two systems, which would be investigated further, for the design of the LLNL onsite treatment process of metallic depleted uranium wastes. The two feasible systems are: (a) 7.5 mol/l H₂ This revised version was published online in July 2006 with corrections to the Cover Date.     

Production of π0 mesons and charged hadrons in\bar v neon and ν neon charged current interactions

The average multiplicities of charged hadrons and of π⁺, π^? and π⁰ mesons, produced in \(\bar v\) Ne and νNe charged current interactions in the forward and backward hemispheres of theW ^±-nucleon center of mass system, are studied with data from BEBC. The dependence of the multiplicities on the hadronic mass (W) and on the laboratory rapidity (y _Lab) and the energy fraction (z) of the pion is also investigated. Special care is taken to determine the π⁰ multiplicity accurately. The ratio of average π multiplicities \(\frac{{2\left\langle {n_{\pi ^O } } \right\rangle }}{{[\left\langle {n_{\pi ^ + } } \right\rangle + \left\langle {n_{\pi ^ - } } \right\rangle ]}}\) is consistent with 1. In the backward hemisphere \(\left\langle {n_{\pi ^O } } \right\rangle \) is positively correlated with the charged multiplicity. This correlation, as well as differences in multiplicities between \(\mathop v\limits^{( - )} \) and \(\mathop v\limits^{( - )} \) , \(\mathop v\limits^{( - )} \) scattering, is attributed to reinteractions inside the neon nucleus of the hadrons produced in the initial \(\mathop v\limits^{( - )} \) interaction.