Dynamical Exchanges in Facilitated Models of Supercooled liquids

We investigate statistics of dynamical exchange events in coarse--grained models of supercooled liquids in spatial dimensions $d=1$, 2, and 3. The models, based upon the concept of dynamical facilitation, capture generic features of statistics of exchange times and persistence times. Here, distributions for both times are related, and calculated for cases of strong and fragile glass formers over a range of temperatures. Exchange time distributions are shown to be particularly sensitive to the model parameters and dimensions, and exhibit more structured and richer behavior than persistence time distributions. Mean exchange times are shown to be Arrhenius, regardless of models and spatial dimensions. Specifically, $\sim c^{-2}$, with $c$ being the excitation concentration. Different dynamical exchange processes are identified and characterized from the underlying trajectories. We discuss experimental possibilities to test some of our theoretical findings.Comment: 11 pages, 14 figures, minor corrections made, paper published in Journal of Chemical Physic

Measuring galaxy [OII] emission line doublet with future ground-based wide-field spectroscopic surveys

The next generation of wide-field spectroscopic redshift surveys will map the large-scale galaxy distribution in the redshift range 0.7< z<2 to measure baryonic acoustic oscillations (BAO). The primary optical signature used in this redshift range comes from the [OII] emission line doublet, which provides a unique redshift identification that can minimize confusion with other single emission lines. To derive the required spectrograph resolution for these redshift surveys, we simulate observations of the [OII] (3727,3729) doublet for various instrument resolutions, and line velocities. We foresee two strategies about the choice of the resolution for future spectrographs for BAO surveys. For bright [OII] emitter surveys ([OII] flux ~30.10^{-17} erg /cm2/s like SDSS-IV/eBOSS), a resolution of R~3300 allows the separation of 90 percent of the doublets. The impact of the sky lines on the completeness in redshift is less than 6 percent. For faint [OII] emitter surveys ([OII] flux ~10.10^{-17} erg /cm2/s like DESi), the detection improves continuously with resolution, so we recommend the highest possible resolution, the limit being given by the number of pixels (4k by 4k) on the detector and the number of spectroscopic channels (2 or 3).Comment: 5 pages, 1 figur

Diphenylphosphinoyl chloride as a chlorinating agent - The selective double activation of 1,2-diols

© The Royal Society of Chemistry 2006Treatment of 1,2-diols with diphenylphosphinoyl chloride in pyridine produces beta-chloroethyl phosphinates which react with complete control of stereochemistry to give epoxides and azido-alcohols, useful intermediates in cyclopropane synthesis.David J. Fox, Daniel Sejer Pedersen, Asger B. Petersen and Stuart Warre

Using Molecular-Level Simulations to Determine Diffusivities in the Classroom

We present work describing the practical use of molecular-level simulations to determine diffusivities in a course targeted at the general audience of first-year chemical engineering graduate students. We show how the simulation techniques can be used to directly complement traditional methods for obtaining diffusivities. Our philosophy is to provide a utilitarian tool that can be used in a manner analogous to existing techniques to obtain diffusion coefficients. The advantage of the simulation approach is that it will work in the absence of experimental data and can be easily applied to multicomponent mixtures with an arbitrary number of species. In the implementation of this work, we remain keenly aware of constraints due to time, computational resources, money, and target-audience qualifications, so that the implementation is feasible. We demonstrate that these simulations require only a few minutes to run on a contemporary (AMD Athlon 850 MHz) processor. In our approach we outline the basic steps necessary to obtain a transport diffusivity via molecular-level simulations. We also provide an example problem, where we compare the results of the simulation to the predictions from corresponding states and kinetic theory

Quantum Monte Carlo study of a magnetic-field-driven 2D superconductor-insulator transition

We numerically study the superconductor-insulator phase transition in a model disordered 2D superconductor as a function of applied magnetic field. The calculation involves quantum Monte Carlo calculations of the (2+1)D XY model in the presence of both disorder and magnetic field. The XY coupling is assumed to have the form -J\cos(\theta_i-\theta_j-A_{ij}), where A_{ij} has a mean of zero and a standard deviation \Delta A_{ij}. In a real system, such a model would be approximately realized by a 2D array of small Josephson-coupled grains with slight spatial disorder and a uniform applied magnetic field. The different values \Delta A_{ij} then corresponds to an applied field such that the average number of flux quanta per plaquette has various integer values N: larger N corresponds to larger \Delta A_{ij}. For any value of \Delta A_{ij}, there appears to be a critical coupling constant K_c(\Delta A_{ij})=\sqrt{[J/(2U)]_c}, where U is the charging energy, above which the system is a Mott insulator; there is also a corresponding critical conductivity \sigma^*(\Delta A_{ij}) at the transition. For \Delta A_{ij}=\infty, the order parameter of the transition is a renormalized coupling constant g. Using a numerical technique appropriate for disordered systems, we show that the transition at this value of \Delta A_{ij} takes place from an insulating (I) phase to a Bose glass (BG) phase, and that the dynamical critical exponent characterizing this transition is z \sim 1.3. By contrast, z=1 for this model at \Delta A_{ij}=0. We suggest that the superconductor to insulator transition is actually of this I to BG class at all nonzero \Delta A_{ij}'s, and we support this interpretation by both numerical evidence and an analytical argument based on the Harris criterion.Comment: 17 pages, 23 figures, accepted for publication in Phys. Rev.