691 research outputs found

    Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

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    YesMandelic acids are prototypic chiral molecules where the sensitivity of crystallized forms (enantiopure/racemic compound/polymorphs) to both conditions and substituents provides a new insight into the factors that may allow chiral separation by crystallization. The determination of a significant number of single crystal structures allows the analysis of 13 enantiopure and 30 racemic crystal structures of 21 (F/Cl/Br/CH3/CH3O) substituted mandelic acid derivatives. There are some common phenyl packing motifs between some groups of racemic and enantiopure structures, although they show very different hydrogen-bonding motifs. The computed crystal energy landscape of 3-chloromandelic acid, which has at least two enantiopure and three racemic crystal polymorphs, reveals that there are many more possible structures, some of which are predicted to be thermodynamically more favorable as well as slightly denser than the known forms. Simulations of mandelic acid dimers in isolation, water, and toluene do not differentiate between racemic and enantiopure dimers and also suggest that the phenyl ring interactions play a major role in the crystallization mechanism. The observed crystallization behavior of mandelic acids does not correspond to any simple “crystal engineering rules” as there is a range of thermodynamically feasible structures with no distinction between the enantiopure and racemic forms. Nucleation and crystallization appear to be determined by the kinetics of crystal growth with a statistical bias, but the diversity of the mandelic acid crystallization behavior demonstrates that the factors that influence the kinetics of crystal nucleation and growth are not yet adequately understood.EPSRC, Max Planck Society for the Advancement of Sciences, UCL-MPS Impact Ph.D. Fellowship, EU COST Actio

    Complete null data for a black hole collision

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    We present an algorithm for calculating the complete data on an event horizon which constitute the necessary input for characteristic evolution of the exterior spacetime. We apply this algorithm to study the intrinsic and extrinsic geometry of a binary black hole event horizon, constructing a sequence of binary black hole event horizons which approaches a single Schwarzschild black hole horizon as a limiting case. The linear perturbation of the Schwarzschild horizon provides global insight into the close limit for binary black holes, in which the individual holes have joined in the infinite past. In general there is a division of the horizon into interior and exterior regions, analogous to the division of the Schwarzschild horizon by the r=2M bifurcation sphere. In passing from the perturbative to the strongly nonlinear regime there is a transition in which the individual black holes persist in the exterior portion of the horizon. The algorithm is intended to provide the data sets for production of a catalog of nonlinear post-merger wave forms using the PITT null code.Comment: Revised version, to appear in Phys. Rev. D. July 15 (2001), 41 pages, 11 figures, RevTeX/epsf/psfi

    Gravitational Waves from a Fissioning White Hole

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    We present a fully nonlinear calculation of the waveform of the gravitational radiation emitted in the fission of a vacuum white hole. At early times, the waveforms agree with close-approximation perturbative calculations but they reveal dramatic time and angular dependence in the nonlinear regime. The results pave the way for a subsequent computation of the radiation emitted after a binary black hole merger.Comment: 11 pages, 6 figures, RevTeX

    Missing Outcome Data in Epidemiologic Studies

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    Missing data are pandemic and a central problem for epidemiology. Missing data reduce precision and can cause notable bias. There remain too few simple published examples detailing types of missing data and illustrating their possible impact on results. Here we take an example randomized trial that was not subject to missing data and induce missing data to illustrate 4 scenarios in which outcomes are 1) missing completely at random, 2) missing at random with positivity, 3) missing at random without positivity, and 4) missing not at random. We demonstrate that accounting for missing data is generally a better strategy than ignoring missing data, which unfortunately remains a standard approach in epidemiology

    Mixed States of Composite Fermions Carrying Two and Four Vortices

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    There now exists preliminary experimental evidence for some fractions, such as ν\nu = 4/11 and 5/13, that do not belong to any of the sequences ν=n/(2pn±1)\nu=n/(2pn\pm 1), pp and nn being integers. We propose that these states are mixed states of composite fermions of different flavors, for example, composite fermions carrying two and four vortices. We also obtain an estimate of the lowest-excitation dispersion curve as well as the transport gap; the gaps for 4/11 are smaller than those for 1/3 by approximately a factor of 50.Comment: Accepted for PRB rapid communication (scheduled to appear in Nov 15, 2000 issue

    Cluster formation probability in the trans-tin and trans-lead nuclei

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    Within our fission model, the Coulomb and proximity potential model (CPPM) cluster formation probabilities are calculated for different clusters ranging from carbon to silicon for the parents in the trans-tin and trans- lead regions. It is found that in trans-tin region the 12^C, 16^O, 20^Ne and 24^Mg clusters have maximum cluster formation probability and lowest half lives as compared to other clusters. In trans-lead region the 14^C, 18, 20^O, 23^F, 24,26^Ne, 28,30^Mg and 34^Si clusters have the maximum cluster formation probability and minimum half life, which show that alpha like clusters are most probable for emission from trans-tin region while non-alpha clusters are probable from trans-lead region. These results stress the role of neutron proton symmetry and asymmetry of daughter nuclei in these two cases.Comment: 20 pages, 6 figure

    Fano Resonances in Electronic Transport through a Single Electron Transistor

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    We have observed asymmetric Fano resonances in the conductance of a single electron transistor resulting from interference between a resonant and a nonresonant path through the system. The resonant component shows all the features typical of quantum dots, but the origin of the non-resonant path is unclear. A unique feature of this experimental system, compared to others that show Fano line shapes, is that changing the voltages on various gates allows one to alter the interference between the two paths.Comment: 8 pages, 6 figures. Submitted to PR
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