In situ high-resolution X-ray photoelectron spectroscopy – Fundamental insights in surface reactions

Since the advent of third generation synchrotron light sources optimized for providing soft X-rays up to 2 keV, X-ray photoelectron spectroscopy (XPS) has been developed to be an outstanding tool to study surface properties and surface reactions at an unprecedented level. The high resolution allows identifying various surface species, and for small molecules even the vibrational fine structure can be resolved in the XP spectra. The high photon flux reduces the required measuring time per spectrum to the domain of a few seconds or even less, which enables to follow surface processes in situ. Moreover, it also provides access to very small coverages down to below 0.1% of a monolayer, enabling the investigation of minority species or processes at defect sites. The photon energy can be adjusted according to the requirement of a particular experiment, i.e., to maximize or minimize the surface sensitivity or the photoionization cross-section of the substrate or the adsorbate. For a few instruments worldwide, a next step forward was taken by combining in situ high-resolution spectrometers with supersonic molecular beams. These beams allow to control and vary the kinetic and internal energies of the incident molecules and provide a local pressure of up to ~10^?5 mbar, which can be switched on and off in a controllable way, thus offering a well-defined time structure to study adsorption or reaction processes.Herein, we will review some specific scientific aspects which can be addressed by in situ XPS in order to demonstrate the power and potential of the method: In particular, the following topics will be addressed: (1) The sensitivity of the binding energy to adsorption sites will be analyzed, using CO on metals as example. From measurements at different temperatures, the binding energy difference between different sites can be derived, and exchange processes between different adsorbate species at step edges can be followed. (2) The vibrational fine structure of adsorbed small hydrocarbon species on metal surfaces will be analyzed in detail. We will first introduce the linear coupling model, then discuss the properties of adsorbed methyl and of a number of other small hydrocarbons, and show that the vibrational signature can be used as fingerprint for identifying surface species. (3) It is demonstrated that the binding energy of equivalent atoms in a molecule can be differentially changed by adsorption to a substrate; this sensitivity to the local environment will be discussed for adsorbed ethylene, benzene and graphene. (4) By temperature programmed XPS, the thermal evolution of adsorbed species can be followed in great detail, allowing for the identification of reaction intermediates and the determination of their stabilities. (5) The investigation of reaction kinetics by isothermal XPS measurements will be discussed; here results for the oxidation of sulfur and of CO will be presented and the corresponding activation energies of the rate limiting steps will be determined.     

A soft matter in construction – Statistical physics approach to formation and mechanics of C–S–H gels in cement

Calcium-silicate hydrate (C–S–H) is the main binding agent in cement and concrete. It forms at the beginning of cement hydration, it progressively densifies as cement hardens and is ultimately responsible of concrete performances. This hydration product is a cohesive nano-scale gel, whose structure and mechanics are still poorly understood, in spite of its practical importance. Here we review some of the open questions for this fascinating material and a statistical physics approach recently developed, which allows us to investigate the gel formation under the out-of-equilibrium conditions typical of cement hydration and the role of the nano-scale structure in C–S–H mechanics upon hardening. Our approach unveils how some distinctive features of the kinetics of cement hydration can be related to changes in the morphology of the gels and elucidates the role of nano-scale mechanical heterogeneities in the hardened C–S–H.     

What has a symmetry violation in particle physics to do with non-locality?

Particle physics has become an interesting testing ground for fundamental questions of quantum mechanics (QM). The massive meson-antimeson systems are specially suitable as they offer a unique laboratory to test various aspects of particle physics ( violation, violation, ...) as well to test the foundations of QM (local realistic theories versus QM, Bell inequalities, decoherence effects, quantum marking and erasure concepts, ...). We focus here on a surprising connection between the violation of a symmetry in particle physics –the symmetry ( =charge conjugation, =parity)– and non-locality. This is achieved via Bell inequalities which discriminate between local realistic theories and QM. Further we present a decoherence model which can be tested by accelerator experiments at the DAΦNE (Italy) and at the KEK-B machine (Japan). We show that there is a simple connection between a decoherence parameter and different measures of entanglement, i.e., entanglement of formation and concurrence. In this way the very basic mathematical and theoretical concepts about entanglement can be confronted directly with experiments. Similar decoherence models can also be tested for entangled photon systems and single neutrons in an interferometer.     

Developments in geothermal energy in Mexico—Part thirty-seven. Procedure to diagnose production abatement problems in geothermal wells

A procedure to diagnose cases of production decrease in geothermal wells is presented. Most commonly, a production decrease in geothermal wells is due to: surface pipeline scaling, mechanical damage in the wellbore, entrance of cooler fluids to the producing reservoir layer and reservoir and well pipeline scaling. The procedure, which is presented as a decision diagram, is based in chemical and well production data. It is able to identify the above mentioned causes for a given well. This procedure was successfully applied to 17 wells from the Cerro Prieto geothermal field. In addition, a silica deposition rate parameter, Rd, was designed. It can be used as a forecasting tool for well scaling. It is proposed that this parameter is important in deriving suitable production strategies to minimise the effect of silica scaling processes in the reservoir.     

SVD–GFD scheme to simulate complex moving body problems in 3D space

The present paper presents a hybrid meshfree-and-Cartesian grid method for simulating moving body incompressible viscous flow problems in 3D space. The method combines the merits of cost-efficient and accurate conventional finite difference approximations on Cartesian grids with the geometric freedom of generalized finite difference (GFD) approximations on meshfree grids. Error minimization in GFD is carried out by singular value decomposition (SVD). The Arbitrary Lagrangian–Eulerian (ALE) form of the Navier–Stokes equations on convecting nodes is integrated by a fractional-step projection method. The present hybrid grid method employs a relatively simple mode of nodal administration. Nevertheless, it has the geometrical flexibility of unstructured mesh-based finite-volume and finite element methods. Boundary conditions are precisely implemented on boundary nodes without interpolation. The present scheme is validated by a moving patch consistency test as well as against published results for 3D moving body problems. Finally, the method is applied on low-Reynolds number flapping wing applications, where large boundary motions are involved. The present study demonstrates the potential of the present hybrid meshfree-and-Cartesian grid scheme for solving complex moving body problems in 3D.     

On the application of selective-excitation double Mössbauer spectroscopy to problems in materials science

Results showing the influence of optical thickness of a scatterer in selective-excitation double M?ssbauer spectroscopy are presented on the example of α-Fe and FeBO₃. Significant transformation of the spectral γ-radiation structure predicted theoretically is demonstrated for single-layered FeBO₃.     

A periodic FMM for Maxwell’s equations in 3D and its applications to problems related to photonic crystals

This paper presents an FMM (Fast Multipole Method) for periodic boundary value problems for Maxwell’s equations in 3D. The effect of periodicity is taken into account with the help of the periodised moment to local expansion (M2L) transformation formula, which includes lattice sums. We verify the proposed method by comparing the obtained numerical results with analytic solutions for models of the multi-layered dielectric slab. We then apply the proposed method to scattering problems for periodic two-dimensional arrays of dielectric spheres and compare the obtained energy transmittances with those from the previous studies. We also consider scattering problems for woodpile crystals, where we find a passband related to a localised mode. Through these numerical tests we conclude that the proposed method is efficient and accurate.     

Fundamental Soliton Compression due to Induced－phase－modulation in the Regime of Normal Group－velocity Dispersion

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Type of Optical Transitions at the Fundamental Absorption Edge in TlGaSe2 and TlInS2 Crystals Subjected to γ-Radiation

Optics and Spectroscopy - The effect of γ-radiation on the optical properties of layered TlGaSe2 and TlInS2 crystals has been studied within a wavelength range of 400–1100 nm at 300 K....