Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 * 2)-Ti/Al(100) surface

The following article appeared in Journal of Chemical Physic 134.11 (2011): 114708 and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/11/10.1063/1.3567397Based on a slab model of H2 dissociation on a c(2 * 2) structure with Ti atoms in the first and third layers of Al(100), a six-dimensional (6D) potential energy surface (PES) has been built. In this PES, a molecular adsorption well with a depth of 0.45 eV is present in front of a barrier of height 0.13 eV. Using this PES, H2 dissociation probabilities are calculated by the classical trajectory (CT), the quasiclassical trajectory (QCT), and the time-dependent wave-packet (TDWP) method. The QCT study shows that trajectories can be trapped by the molecular adsorption well. Higher incident energy can lead to direct H2 dissociation. Vibrational pre-excitation is the most efficient way to promote direct dissociation without trapping. We find that both rotational and vibrational excitation have efficacies close to 1.0 in the entire range of incident energies investigated, which supports the randomization in the initial conditions making the reaction rate solely dependent on the total (internal and translational) energy. The H2 dissociation probabilities from quantum dynamics are in reasonable agreement with the QCT results in the energy range 50-200 meV, except for some fluctuations. However, the TDWP results considerably exceed the QCT results in the energy range 200-850 meV. The CT reaction probabilities are too low compared with the quantum dynamical resultsThe research of J.C.C. is supported by the Marie Curie Research Training Network HYDROGE

Experimental observation of ultrasound fast and slow waves through three-dimensional printed trabecular bone phantoms.

International audienceIn this paper, ultrasound measurements of 1:1 scale three-dimensional (3D) printed trabecular bone phantoms are reported. The micro-structure of a trabecular horse bone sample was obtained via synchrotron x-ray microtomography, converted to a 3D binary data set, and successfully 3D-printed at scale 1:1. Ultrasound through-transmission experiments were also performed through a highly anisotropic version of this structure, obtained by elongating the digitized structure prior to 3D printing. As in real anisotropic trabecular bone, both the fast and slow waves were observed. This illustrates the potential of stereolithography and the relevance of such bone phantoms for the study of ultrasound propagation in bone