Search results for "conical"
showing 10 items of 109 documents
Polymer Brushes on Flat and Curved Substrates: Scaling Concepts and Computer Simulations
2007
The scaling concepts for isolated flexible macromolecules in good solvent grafted with one chain end to a flat surface (polymer mushrooms) as well as for layers of many overlapping end-grafted chain molecules (polymer brushes) are introduced. Monte Carlo attempts to test these concepts are briefly reviewed. Then the extension of these concepts to polymer brushes grafted to the interior of a cylinder surface is discussed. Molecular Dynamics results on chain average linear dimensions in the direction normal to the grafting surface and in axial direction are described, as well as distribution functions for the density of end monomers and of all monomers of the chains. It is argued that under t…
Scenery Flow, Conical Densities, and Rectifiability
2015
We present an application of the recently developed ergodic theoretic machinery on scenery flows to a classical geometric measure theoretic problem in Euclidean spaces. We also review the enhancements to the theory required in our work. Our main result is a sharp version of the conical density theorem, which we reduce to a question on rectifiability.
Thin plastic foil X-ray optics with spiral geometry
2007
Winding a plastic foil ribbon into spiral cylinder or spiral cones we can design and build single or multiple reflection X-ray grazing incidence focusing optics with potential applications in Astronomy as well as experimental physics. The use of thin plastic foils from common industrial applications and of a mounting technique which does not require the construction of mandrels make these optics very cost effective. A spiral geometry focusing optic produces an annular image of a point source with the angular size of the annulus depending mainly on the pitch of the winding and the focal length. We use a ray-tracing code to evaluate the performances of cylindrical, and double conical spiral g…
Overland flow generation on hillslopes of complex topography: analytical Solutions
2007
The analytical solution of the overland flow equations developed by Agnese et al. (2001; Hydrological Processes15: 3225–3238) for rectangular straight hillslopes was extended to convergent and divergent surfaces and to concave and convex profiles. Towards this aim, the conical convergent and divergent surfaces are approximated by a trapezoidal shape, and the overland flow is assumed to be always one-dimensional. A simple ‘shape factor’ accounting for both planform geometry and profile shape was introduced: for each planform geometry, a brachistochrone profile was obtained by minimizing a functional containing a slope function of the profile. Minima shape factors are associated with brachist…
2-Aminopurine non-radiative decay and emission in aqueous solution: A theoretical study
2008
Abstract The minimum energy path along the lowest-lying ππ ∗ excited state of 2-aminopurine was calculated to elucidate the mechanisms of radiationless decay and emission in water. The sequential Monte Carlo quantum mechanics approach with a multiconfigurational and perturbative description of the wave function was employed to compute the minimum, transition state, and conical intersection. It was found that the barrier in the potential energy surface to access the conical intersection funnel increases in aqueous environment, making the system prone to enlarge the emission yield. These results rationalize the observed enhancement of emission in 2-aminopurine upon increasing of the solvent p…
Measurements of pressure and frictional tractions along walls of a large-scale conical shallow hopper and comparison with Eurocode 1991-4:2006
2014
Abstract A silo׳s hopper supports the majority loads induced by the stored particulate solids. Such loads vary from filling to discharging provided the hopper is steep enough to secure a mass flow; when the hopper is too shallow to promote a mass flow, funnel flow usually prevails – where how loads develop along walls of a shallow hopper remains to be addressed. In the paper, normal pressure and frictional traction were measured with pressure transducers as imposed by testing material sand along the walls of a full-scale conical shallow hopper. The transducers were carefully mounted in the designated positions of hopper walls along a generator. To make the measurement results representative…
Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitriles.
2016
Herein, we report complementary computational and experimental evidence supporting the existence, for indan-1-ylidene malononitrile and fluoren-9-ylidene malononitrile, of a non-radiative decay channel involving double bond isomerisation motion. The results of UV-Vis transient absorption spectroscopy highlight that the decay takes place within hundreds of picoseconds. In order to understand the related molecular mechanism, photochemical reaction paths were computed by employing multiconfigurational quantum chemistry. The results indicate that the excited state deactivation occurs via concerted double bond twisting of the dicyanovinyl (DCV) unit coupled with a pyramidalisation of its substit…
Conformation of Polyethylene Glycol inside Confined Space: Simulation and Experimental Approaches
2021
The modification of the inner nanopore wall by polymers is currently used to change the specific properties of the nanosystem. Among them, the polyethylene glycol (PEG) is the most used to prevent the fouling and ensure the wettability. However, its properties depend mainly on the chain structure that is very difficult to estimate inside this confined space. Combining experimental and simulation approaches, we provide an insight to the consequence of the PEG presence inside the nanopore on the nanopore properties. We show, in particular, that the cation type in the electrolyte, together with the type of electrolyte (water or urea), is at the origin of the ion transport modification in the n…
Quantum Chemistry of Excited States in Polyhedral Boranes
2015
In this Chapter we describe the electronic structure of ground states and excited states of the two isomers of octadecaborane (22), anti- and syn-B18H22, and the new derivative of anti-B18H22, the polyhedral substituted borane 4,4′-(HS)2-anti-B18H20. A theoretical interpretation is given on the fluorescence of the anti-B18H22 isomer, and the non-radiative decay of the syn-B18H22 isomer, an unsolved problem since 1962. For the new derivative of anti-B18H22, substitution of hydrogen atoms in positions 4 and 4′ by SH groups allows the tuning of the photophysical properties in 4,4′-(HS)2-anti-B18H20, facilitating intersystem crossing from the excited singlet state to the triplet state.
Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer
2006
Accurate CASPT2 calculations on the excited state double proton transfer reaction in the 7-azaindole dimer have been performed on different symmetric and asymmetric pathways along the protons interchange. The presence of a conical intersection connecting the initially photoinduced singlet excited state with a charge transfer state leading both to asymmetric ionic and neutral structures promotes a step-wise mechanism, probably taking place through the ionic intermediate. The concerted path is computed slightly higher in energy in the gas phase.