Shallow implantation of "Size-Selected" Ag clusters into graphite

We have investigated the implantation of Ag(N) (N = 20-200) clusters into a graphite substrate over the range of energies (E) 0.75-6 keV using molecular dynamics simulations. We find that after implantation the silver clusters remain coherent, albeit amorphous, and rest at the bottom of an open tunnel in the graphite created by the impact. It is found that the implantation depth of the clusters varies linearly as E/N2/3. We conclude that the cluster is decelerated by a constant force proportional to its cross-sectional area. We also identify a threshold energy for surface penetration associated with elastic compression of the graphite substrate.     

Connections to fixed points and Sil’nikov saddle-focus homoclinic orbits in singularly perturbed systems

We consider a singularly perturbed system depending on two parameters with two (possibly the same) normally hyperbolic center manifolds. We assume that the unperturbed system has an orbit that connects a hyperbolic fixed point on one center manifold to a hyperbolic fixed point on the other. Then we prove some old and new results concerning the persistence of these connecting orbits and apply the results to find examples of systems in dimensions greater than three that possess Sil’nikov saddle-focus homoclinic orbits. Published in Ukrains’kyi Matematychnyi Zhurnal, Vol. 60, No. 1, pp. 28–55, January, 2008.     

Eine Methode zum Nachweis und zur qualitativen Trennung von Ferrocyaniden, Ferricyaniden und Rhodaniden

Ohne Zusammenfassung     

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Ohne Zusammenfassung     

Numerical Approximation of the Spectra of Phan-Thien Tanner Liquids

The linear stability of the linear Phan-Thien Tanner (PTT) fluid model is investigated for plane Poiseuille flow. The PTT model involves parameters that can be used to fit shear and extensional data, which makes it suitable for describing both polymer solutions and melts. The base flow is determined using a Chebyshev-tau method. The linear stability equations are also discretized using Chebyshev approximations to furnish a generalized eigenvalue problem. The spectrum is shown to comprise a continuous part and a discrete part. The theoretical and numerical results are validated for the UCM and Oldroyd-B models, which are special cases of the PTT model, by comparing with results in the literature. It is demonstrated that the linear PTT fluid is stable to infinitesimal disturbances with respect to the range of shear-thinning, extensional and elasticity parameters considered. The computational efficiency and accuracy of the numerical method are also investigated.     

The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i) in vacuo studies

The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine.     

Shock tunnel flow visualization using planar laser-induced fluorescence imaging of NO and OH

Temporal sequences of planar laser-induced fluorescence (PLIF) images of several high-speed, transient flowfields created in a reflection-type shock tunnel facility were acquired. In each case, the test gas contained either nitric oxide or the hydroxyl radical, the fluorescent species. The processes of shock reflection from an endwall with a converging nozzle and of underexpanded free jet formation were examined. A comparison was also made between PLIF imaging and shadow photography. The investigation demonstrated some of the capabilities of PLIF imaging diagnostics in complex, transient, hypersonic flowfields, including those with combustion.Nomenclature A spontaneous emission rate - A _las cross sectional area of laser sheet - B laser absorption rate - C _opt constant dependent on optical arrangement, collection efficiency, etc. - D nozzle throat diameter - E _p laser pulse energy - f _J Boltzmann fraction of absorbing state - g spectral convolution of laser and absorption lineshapes - k Boltzmann constant - M _s incident shock Mach number - N noise, root-mean-square signal fluctuation - P static pressure - P ₁ initial pressure of test gas in shock tube - P _a free jet ambient pressure - P _s stagnation pressure - Q electronic quenching rate of excited state - S PLIF signal - t time between shock reflection and image acquisition - T static temperature - T _s stagnation temperature - _a mole fraction of absorbing species