1,579 research outputs found
Crystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds
The crystal structures of potassium and cesium bistrifluoroacetates were
determined at room temperature and at 20 K and 14 K, respectively, with the
single crystal neutron diffraction technique. The crystals belong to the I2/a
and A2/a monoclinic space groups, respectively, and there is no visible phase
transition. For both crystals, the trifluoroacetate entities form dimers linked
by very short hydrogen bonds lying across a centre of inversion. Any proton
disorder or double minimum potential can be rejected. The inelastic neutron
scattering spectral profiles in the OH stretching region between 500 and 1000
cm^{-1} previously published [Fillaux and Tomkinson, Chem. Phys. 158 (1991)
113] are reanalyzed. The best fitting potential has the major characteristics
already reported for potassium hydrogen maleate [Fillaux et al. Chem. Phys. 244
(1999) 387]. It is composed of a narrow well containing the ground state and a
shallow upper part corresponding to dissociation of the hydrogen bond.Comment: 31 pages, 7 figure
The Path Is the Goal: How Transformational Leaders Enhance Followers’ Job Attitudes and Proactive Behavior
While leading through goals is usually associated with a task-oriented leadership style, the present work links goal setting to transformational leadership. An online survey with two time points was conducted with employees to investigate the influence of transformational leadership on followers’ job satisfaction, organizational commitment, and proactive behavior via goal attributes. Findings indicate that transformational leaders influence the extent to which followers evaluate organizational goals as important and perceive them as attainable. Multiple mediation analysis revealed that these goal attributes transmit the effect of transformational leadership on followers’ job attitudes and proactive behavior. However, goal importance and goal attainability seem to be of differential importance for the different outcomes
Measurement of the Absolute Differential Cross Section for np Elastic Scattering at 194 MeV
A tagged medium-energy neutron beam has been used in a precise measurement of
the absolute differential cross section for np back-scattering. The results
resolve significant discrepancies within the np database concerning the angular
dependence in this regime. The experiment has determined the absolute
normalization with 1.5% uncertainty, suitable to verify constraints of
supposedly comparable precision that arise from the rest of the database in
partial wave analyses. The analysis procedures, especially those associated
with evaluation of systematic errors in the experiment, are described in detail
so that systematic uncertainties may be included in a reasonable way in
subsequent partial wave analysis fits incorporating the present results.Comment: 22 pages, 21 figures, submitted for publication in Physical Review
Measurement of the Absolute np Scattering Differential Cross Section at 194 MeV
We describe a double-scattering experiment with a novel tagged neutron beam
to measure differential cross sections for np back-scattering to better than 2%
absolute precision. The measurement focuses on angles and energies where the
cross section magnitude and angle-dependence constrain the charged pion-nucleon
coupling constant, but existing data show serious discrepancies among
themselves and with energy-dependent partial wave analyses (PWA). The present
results are in good accord with the PWA, but deviate systematically from other
recent measurements.Comment: 4 pages, 4 figure
Transition rates and nuclear structure changes in mirror nuclei 47Cr and 47V
Lifetime measurements in the mirror nuclei 47Cr and 47V were performed by
means of the Doppler-shift attenuation method using the multidetector array
EUROBALL, in conjunction with the ancillary detectors ISIS and the Neutron
Wall. The determined transition strengths in the yrast cascades are well
described by full pf shell model calculations.Comment: Latex2e, 11 pages, 3 figure
Transformation of Quartz to Tridymite in the Presence of Binary Silicate Liquids
Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/66429/1/j.1151-2916.1967.tb15146.x.pd
Membrane shape as a reporter for applied forces
Recent advances have enabled 3-dimensional reconstructions of biological structures in vivo, ranging in size and complexity from single proteins to multicellular structures. In particular, tomography and confocal microscopy have been exploited to capture detailed 3-dimensional conformations of membranes in cellular processes ranging from viral budding and organelle maintenance to phagocytosis. Despite the wealth of membrane structures available, there is as yet no generic, quantitative method for their interpretation. We propose that by modeling these observed biomembrane shapes as fluid lipid bilayers in mechanical equilibrium, the externally applied forces as well as the pressure, tension, and spontaneous curvature can be computed directly from the shape alone. To illustrate the potential power of this technique, we apply an axial force with optical tweezers to vesicles and explicitly demonstrate that the applied force is equal to the force computed from the membrane conformation
Random, blocky and alternating ordering in supramolecular polymers of chemically bidisperse monomers
As a first step to understanding the role of molecular or chemical
polydispersity in self-assembly, we put forward a coarse-grained model that
describes the spontaneous formation of quasi-linear polymers in solutions
containing two self-assembling species. Our theoretical framework is based on a
two-component self-assembled Ising model in which the bidispersity is
parameterized in terms of the strengths of the binding free energies that
depend on the monomer species involved in the pairing interaction. Depending
upon the relative values of the binding free energies involved, different
morphologies of assemblies that include both components are formed, exhibiting
paramagnetic-, ferromagnetic- or anti ferromagnetic-like order,i.e., random,
blocky or alternating ordering of the two components in the assemblies.
Analyzing the model for the case of ferromagnetic ordering, which is of most
practical interest, we find that the transition from conditions of minimal
assembly to those characterized by strong polymerization can be described by a
critical concentration that depends on the concentration ratio of the two
species. Interestingly, the distribution of monomers in the assemblies is
different from that in the original distribution, i.e., the ratio of the
concentrations of the two components put into the system. The monomers with a
smaller binding free energy are more abundant in short assemblies and monomers
with a larger binding affinity are more abundant in longer assemblies. Under
certain conditions the two components congregate into separate supramolecular
polymeric species and in that sense phase separate. We find strong deviations
from the expected growth law for supramolecular polymers even for modest
amounts of a second component, provided it is chemically sufficiently distinct
from the main one.Comment: Submitted to Macromolecules, 6 figures. arXiv admin note: substantial
text overlap with arXiv:1111.176
High real-space resolution measurement of the local structure of Ga_1-xIn_xAs using x-ray diffraction
High real-space resolution atomic pair distribution functions (PDF)s from the
alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray
diffraction. The first peak in the PDF is resolved as a doublet due to the
presence of two nearest neighbor bond lengths, Ga-As and In-As, as previously
observed using XAFS. The widths of nearest, and higher, neighbor pairs are
analyzed by separating the strain broadening from the thermal motion. The
strain broadening is five times larger for distant atomic neighbors as compared
to nearest neighbors. The results are in agreement with model calculations.Comment: 4 pages, 5 figure
Ab-Initio Calculation of Molecular Aggregation Effects: a Coumarin-343 Case Study
We present time-dependent density functional theory (TDDFT) calculations for
single and dimerized Coumarin-343 molecules in order to investigate the quantum
mechanical effects of chromophore aggregation in extended systems designed to
function as a new generation of sensors and light-harvesting devices. Using the
single-chromophore results, we describe the construction of effective
Hamiltonians to predict the excitonic properties of aggregate systems. We
compare the electronic coupling properties predicted by such effective
Hamiltonians to those obtained from TDDFT calculations of dimers, and to the
coupling predicted by the transition density cube (TDC) method. We determine
the accuracy of the dipole-dipole approximation and TDC with respect to the
separation distance and orientation of the dimers. In particular, we
investigate the effects of including Coulomb coupling terms ignored in the
typical tight-binding effective Hamiltonian. We also examine effects of orbital
relaxation which cannot be captured by either of these models
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