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Proteins with intrinsic or unfolded state disorder comprise a new frontier in structural biology, requiring the characterization of diverse and dynamic structural ensembles. Here we introduce a comprehensive Bayesian framework, the Extended Experimental Inferential Structure Determination (X-EISD) method, which calculates the maximum log-likelihood of a disordered protein ensemble. X-EISD accounts for the uncertainties of a range of experimental data and back-calculation models from structures, including NMR chemical shifts, J-couplings, Nuclear Overhauser Effects (NOEs), paramagnetic relaxation enhancements (PREs), residual dipolar couplings (RDCs), hydrodynamic radii (R h ), single molecule fluorescence Förster resonance energy transfer (smFRET) and small angle X-ray scattering (SAXS). We apply X-EISD to the joint optimization against experimental data for the unfolded drkN SH3 domain and find that combining a local data type, such as chemical shifts or J-couplings, paired with long-ranged restraints such as NOEs, PREs or smFRET, yields structural ensembles in good agreement with all other data types if combined with representative IDP conformers.
Formation, properties, transformations, and temporal evolution of secondary organic aerosols (SOA) particles strongly depend on particle phase. Recent experimental evidence from a number of groups indicates that SOA is in a semi-solid phase, the viscosity of which remained unknown. We find that when SOA is made in the presence of vapors of volatile hydrophobic molecules the SOA particles absorb and trap them. Here, we illustrate that it is possible to measure the evaporation rate of these molecules that is determined by their diffusion in SOA, which is then used to calculate a reasonably accurate value for the SOA viscosity. We use pyrene as a tracer molecule and a-pinene SOA as an illustrative case. It takes ~24 hours for half the pyrene to evaporate to yield a viscosity of 10^8 Pa s for a-pinene. This viscosity is consistent with measurements of particle bounce and evaporation rates. We show that viscosity of 10^8 Pa s implies coalescence times of minutes, consistent with the findings that SOA particles are spherical. Similar measurements on aged SOA particles doped with pyrene yield a viscosity of 10^9 Pa s, indicating that hardening occurs with time, which is consistent with observed decrease in water uptake and evaporation rate with aging.
Solid oxide fuel cells (SOFC) are under intensive investigation since the 1980’s as these devices open the way for ecologically clean direct conversion of the chemical energy into electricity, avoiding the efficiency limitation by Carnot’s cycle for thermochemical conversion. However, the practical development of SOFC faces a number of unresolved fundamental problems, in particular concerning the kinetics of the electrode reactions, especially oxygen reduction reaction. We review recent experimental and theoretical achievements in the current understanding of the cathode performance by exploring and comparing mostly three materials: (La,Sr)MnO3 (LSM), (La,Sr)(Co,Fe)O3 (LSCF) and (Ba,Sr)(Co,Fe)O3 (BSCF). Special attention is paid to a critical evaluation of advantages and disadvantages of BSCF, which shows the best cathode kinetics known so far for oxides. We demonstrate that it is the combined experimental and theoretical analysis of all major elementary steps of the oxygen reduction reaction which allows us to predict the rate determining steps for a given material under specific operational conditions and thus control and improve SOFC performance.
We present a method to measure high voltages using the piezoelectric crystal lithium niobate without using voltage dividers. A 36° Y-X cut lithium niobate crystal was coupled to two acoustic transducers, where direct current voltages were applied from 128–1100 V. The time-of-flight through the crystal was determined to be linearly dependent on the applied voltage. A model was developed to predict the time-delay in response to the applied voltage. The results show a sensitivity of 17 fs/V with a measurement error of 1 fs/V was achievable using this method. The sensitivity of this method can be increased by measuring the acoustic wave after multiple passes through the crystal. This method has many advantages over traditional techniques such as: favorable scalability for larger voltages, ease of use, cost effectiveness, and compactness.
A key feature of extreme ultraviolet (XUV) radiation from free-electron lasers (FELs) is its spatial and temporal coherence. We measured the spatio-temporal coherence properties of monochromatized FEL pulses at 13.5 nm using a Michelson interferometer. A temporal coherence time of (59±8) fs has been determined, which is in good agreement with the spectral bandwidth given by the monochromator. Moreover, the spatial coherence in vertical direction amounts to about 15% of the beam diameter and about 12% in horizontal direction. The feasibility of measuring spatio-temporal coherence properties of XUV FEL radiation using interferometric techniques advances machine operation and experimental studies significantly.
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this “CANDLE” model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile.
We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding feature of a theoretical valence-band density of states curve from ab initio GW theory calculations. This method is particularly useful for soft and hard x-ray photoemission studies of materials with a mixture of valence-band characters, where strong matrix element effects can render standard methods for extracting the valence-band maximum unreliable. We apply our method to hydrogen-terminated boron-doped diamond, which is a promising substrate material for novel solar cell devices. By carrying out photoemission experiments with variable light polarizations, we verify the accuracy of our analysis and the general validity of the method.
Abstract Not Provided
Estimates of magnetic field strength in relativistic jets of active galactic nuclei, obtained by measuring the frequency-dependent radio core location, imply that the total magnetic fluxes in those jets are consistent with the predictions of the magnetically arrested disk (MAD) scenario of jet formation. On the other hand, the magnetic field strength determines the luminosity of the synchrotron radiation, which forms the low-energy bump of the observed blazar spectral energy distribution (SED). The SEDs of the most powerful blazars are strongly dominated by the high-energy bump, which is most likely due to the external radiation Compton mechanism. This high Compton dominance may be difficult to reconcile with the MAD scenario, unless (1) the geometry of external radiation sources (broad-line region, hot-dust torus) is quasi-spherical rather than flat, or (2) most gamma-ray radiation is produced in jet regions of low magnetization, e.g., in magnetic reconnection layers or in fast jet spines.
Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One powerful example of such a hybrid quantum-classical approach optimized for classically intractable eigenvalue problems is the variational quantum eigensolver, built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed as leaders among the candidates for the first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even nonsystematic decoherence errors by introducing an exactly solvable channel model of variational state preparation. Moreover, we develop a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions by leveraging additional measurements and classical resources. In conclusion, we demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error-correction codes.
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With an integrated luminosity of 2.47 fb -1 recorded by the ATLAS experiment at the LHC, the exclusive decays B $0\atop{s}$→ J / ψ Φ and B $0\atop{d}$ → J / ψ K * 0 of B mesons produced in p p collisions at √ s = 7 TeV are used to determine the ratio of fragmentation fractions f s / f d .
Abstract not provided