Methanation of CO over Ni catalyst: A theoretical study

Theoretical methods (generalized valence‐bond calculations) were used to examine the bond energies and geometries of numerous species chemisorbed onto Ni clusters representing Ni surface. These results were used to obtain thermochemical information and to examine various mechanisms for the methanation of CO over Ni: CO+3H^(→)_(2(Ni)) CH_4+H_2O. It is found that chemisorbed formyl radicals (Ni–CHO) lead to a favorably appearing chain reaction that is consistent with current experimental results. In addition, we find a chemisorbed C_2 species that may be the catalytically active C_(ad) formed from dissociation of CO

Interacting crumpled manifolds

In this article we study the effect of a delta-interaction on a polymerized membrane of arbitrary internal dimension D. Depending on the dimensionality of membrane and embedding space, different physical scenarios are observed. We emphasize on the difference of polymers from membranes. For the latter, non-trivial contributions appear at the 2-loop level. We also exploit a ``massive scheme'' inspired by calculations in fixed dimensions for scalar field theories. Despite the fact that these calculations are only amenable numerically, we found that in the limit of D to 2 each diagram can be evaluated analytically. This property extends in fact to any order in perturbation theory, allowing for a summation of all orders. This is a novel and quite surprising result. Finally, an attempt to go beyond D=2 is presented. Applications to the case of self-avoiding membranes are mentioned

Large emergency-response exercises: qualitative characteristics - a survey

Exercises, drills, or simulations are widely used, by governments, agencies and commercial organizations, to simulate serious incidents and train staff how to respond to them. International cooperation has led to increasingly large-scale exercises, often involving hundreds or even thousands of participants in many locations. The difference between ‘large’ and ‘small’ exercises is more than one of size: (a) Large exercises are more ‘experiential’ and more likely to undermine any model of reality that single organizations may create; (b) they create a ‘play space’ in which organizations and individuals act out their own needs and identifications, and a ritual with strong social implications; (c) group-analytic psychotherapy suggests that the emotions aroused in a large group may be stronger and more difficult to control. Feelings are an unacknowledged major factor in the success or failure of exercises; (d) successful large exercises help improve the nature of trust between individuals and the organizations they represent, changing it from a situational trust to a personal trust; (e) it is more difficult to learn from large exercises or to apply the lessons identified; (f) however, large exercises can help develop organizations and individuals. Exercises (and simulation in general) need to be approached from a broader multidisciplinary direction if their full potential is to be realized

Strongly Gapped Spin-Wave Excitation in the Insulating Phase of NaOsO3

NaOsO3 hosts a rare manifestation of a metal-insulator transition driven by magnetic correlations, placing the magnetic exchange interactions in a central role. We use resonant inelastic x-ray scattering to directly probe these magnetic exchange interactions. A dispersive and strongly gapped (58 meV) excitation is observed indicating appreciable spin-orbit coupling in this 5d3 system. The excitation is well described within a minimal model Hamiltonian with strong anisotropy and Heisenberg exchange (J1=J2=13.9 meV). The observed behavior places NaOsO3 on the boundary between localized and itinerant magnetism

Basal-plane Incommensurate Phases in HCP Structures

An Ising model with competing interaction is used to study the appearance of incommensurate phases in the basal plane of an hexagonal closed-packed structure. The calculated mean-field phase diagram reveals various 1q-incommensurate and lock-in phases. The results are applied to explain the basal-plane incommensurate phase in some compounds of the A'A"BX_4 family, like K_2MoO_4, K_2WO_4, Rb_2WO4 and to describe the sequence of high-temperature phase transitions in other compounds of this family.Comment: 8 pages, RevTeX + 4 ps figure

Critical energy-density profile near walls

We examine critical adsorption for semi-infinite thermodynamic systems of the Ising universality class when they are in contact with a wall of the so-called normal surface universality class in spatial dimension d=3 and in the mean-field limit. We apply local-functional theory and Monte Carlo simulations in order to quantitatively determine the properties of the energy density as the primary scaling density characterizing the critical behaviors of Ising systems besides the order parameter. Our results apply to the critical isochore, near two-phase coexistence, and along the critical isotherm if the surface and the weak bulk magnetic fields are either collinear or anticollinear. In the latter case, we also consider the order parameter, which so far has yet to be examined along these lines. We find the interface between the surface and the bulk phases at macroscopic distances from the surface, i.e., the surface is “wet.” It turns out that in this case the usual property of monotonicity of primary scaling densities with respect to the temperature or magnetic field scaling variable does not hold for the energy density due to the presence of this interface