Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu111

We report six-dimensional quantum dynamics calculations of the dissociative scattering of molecular hydrogen from the copper111 surface. Two potential energy surfaces are investigated and the results are compared with experiment. Our study completes the preliminary work of Somers et al. [Chem. Phys. Lett. 360, 390 (2002)] and focuses on the role of initial vibrational excitation and on isotopic effects. None of the two investigated potential energy surfaces is found satisfactory: the use of neither potential yields reaction and vibrational excitation probabilities and vibrational efficacies that are in close agreement with experiment. In addition to showing the shortcomings of existing potential energy surfaces we point out an inconsistency in the experimental fits for D2.     

Methane dissociation on Ni(111): the role of lattice reconstruction

The effects of lattice motion and reconstruction on the dissociation of methane on Ni(111) are explored, using both electronic structure theory and quantum dynamical calculations. We show that during the reaction, the Ni lattice reconstructs, effectively lowering the barrier to reaction, in contrast with earlier models of this process.     

Tensor renormalization group approach to two-dimensional classical lattice models

We describe a simple real space renormalization group technique for two-dimensional classical lattice models. The approach is similar in spirit to block spin methods, but at the same time it is fundamentally based on the theory of quantum entanglement. In this sense, the technique can be thought of as a classical analogue of the density matrix renormalization group method. We demonstrate the method - which we call the tensor renormalization group method - by computing the magnetization of the triangular lattice Ising model.     

Photon channelling in foams

Experiments by Gittings, Bandyopadhyay and Durian (Europhys. Lett. 65, 414 (2004)) demonstrate that light possesses a higher probability to propagate in the liquid phase of a foam due to total reflection. The authors term this observation photon channelling which we investigate in this article theoretically. We first derive a central relation in the work of Gitting et al. without any free parameters. It links the photon's path-length fraction f in the liquid phase to the liquid fraction ɛ. We then construct two-dimensional Voronoi foams, replace the cell edges by channels to represent the liquid films and simulate photon paths according to the laws of ray optics using transmission and reflection coefficients from Fresnel's formulas. In an exact honeycomb foam, the photons show superdiffusive behavior. It becomes diffusive as soon as disorder is introduced into the foams. The dependence of the diffusion constant on channel width and refractive index is explained by a one-dimensional random-walk model. It contains a photon channelling state that is crucial for the understanding of the numerical results. At the end, we shortly comment on the observation that photon channelling only occurs in a finite range of ɛ.     

Raman scattering spectra of Aerosol-OT homologous sodium dialkylsulfosuccinates and the environment of their hydrophobic chains

 A homologous series of sodium dialkylsulfosuccinates (SDAS) has been synthesized with various chain lengths (dibutyl, dihexyl, diheptyl, dioctyl, dinonyl, didecyl, diundecyl and didodecyl). These compounds are straight-chain analogues for Aerosol-OT. Raman scattering spectra have been recordered for these SDAS compounds, both in the solid state and in aqueous solutions. These spectra are analyzed in detail in the CH stretch and CH₂ deformation regions, and the results depend specifically on the length of the hydrocarbon chain. In particular, the longitudinal accordion-like vibrational modes coming from the all-trans n-alkyl chains have been investigated. For the SDAS dihydrates, all hydrocarbon chains take up an extended form, whereas for the monohydrates the tails tend to become disordered at the CH₂-CH₂ single bond close to the terminal methyl groups. It has also been confirmed that for the concentrated aqueous SDAS (sodium dibutylsulfosuccinate – sodium dioctylsulfosuccinate) samples preferential stabilization of the extended conformation of the hydrocarbon chain may occur. Received: 23 February 1999 Accepted: 10 May 1999     

The dissociative chemisorption of methane on Ni(100): reaction path description of mode-selective chemistry

We derive a model for the dissociative chemisorption of methane on a Ni(100) surface, based on the reaction path Hamiltonian, that includes all 15 molecular degrees of freedom within the harmonic approximation. The total wavefunction is expanded in the adiabatic vibrational states of the molecule, and close-coupled equations are derived for wave packets propagating on vibrationally adiabatic potential energy surfaces, with non-adiabatic couplings linking these states to each other. Vibrational excitation of an incident molecule is shown to significantly enhance the reactivity, if the molecule can undergo transitions to states of lower vibrational energy, with the excess energy converted into motion along the reaction path. Sudden models are used to average over surface impact site and lattice vibrations. Computed dissociative sticking probabilities are in good agreement with experiment, with respect to both magnitude and variation with energy. The ν(1) vibration is shown to have the largest efficacy for promoting reaction, due to its strong non-adiabatic coupling to the ground state, and a significant softening of the vibration at the transition state. Most of the reactivity at 475 K is shown to result from thermally assisted over-the-barrier processes, and not tunneling.     

Buzzwords on their way to a tipping‐point: A view from the blogosphere

“Buzzwords” are new words (i.e., neologisms) that enter the language and acquire great popularity as “fashion words.” To date, the dynamic aspect of buzzwords has not been the subject of a rigorous scientific analysis. In this study, we analyzed the appearance of buzzwords in the blogosphere and compared their dynamics to the one of nonpopular neologisms and well‐established words. It was found that the growth rate of buzzwords is exponential and higher than that of the blogosphere. Moreover, we have identified general early warning signals for an approaching tipping point in the dynamics of buzzwords indicating that as fashion words they are on their way to a tipping‐point of decline. The article presents these findings and others and concludes by presenting a model for studying the dynamics of new words entering the language. © 2010 Wiley Periodicals, Inc. Complexity 16: 58‐68, 2011