Abstract: We present results of Monte Carlo simulations of chains of C-60 and chains of C-70 molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C-60- and C-70@SWCNT peapods with radius and temperature.

Abstract: Source size broadening is an important resolution limiting effect in modern STEM experiments. Here, we propose an alternative method to measure the source size broadening making use of a holographic biprism to create interference patterns in an empty Ronchigram. This allows us to measure the exact shape of the source size broadening with a much better sampling than previously possible. We find that the shape of the demagnified source deviates considerably from a Gaussian profile that is often assumed. We fit the profile with a linear combination of a Gaussian and a bivariate Cauchy distribution showing that even though the full width at half maximum is similar to previously reported measurements, the tails of the profile are considerable wider. This is of fundamental importance for quantitative comparison of STEM simulations with experiments as these tails make the image contrast dependent on the interatomic distance, an effect that cannot be reproduced by a single Gaussian profile of fixed width alone.

Abstract: We develop a model for the tunnel field-effect transistor (TFET) based on the Wentzel-Kramer-Brillouin approximation which improves over existing semi-classical models employing generation rates. We hereby introduce the concept of a characteristic tunneling length in direct semiconductors. Based on the model, we show that a limited density of states results in an optimal doping concentration as well as an optimal material's band gap to obtain the highest TFET on-current at a given supply voltage. The observed optimal-doping trend is confirmed by 2-dimensional quantum-mechanical simulations for silicon and germanium. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4714544]

Abstract: Sustainability assessment is needed to build sustainable farming systems. A broad range of sustainability concepts, methodologies and applications already exists. They differ in level, focus, orientation, measurement, scale, presentation and intended end-users. In this paper we illustrate that a smart combination of existing methods with different levels of application can make sustainability assessment more profound, and that it can broaden the insights of different end-user groups. An overview of sustainability assessment tools on different levels and for different end-users shows the complementarities and the opportunities of using different methods. In a case-study, a combination of the sustainable value approach (SVA) and MOTIFS is used to perform a sustainability evaluation of farming systems in Flanders. SVA is used to evaluate sustainability at sector level, and is especially useful to support policy makers, while MOTIFS is used to support and guide farmers towards sustainability at farm level. The combined use of the two methods with complementary goals can widen the insights of both farmers and policy makers, without losing the particularities of the different approaches. To stimulate and support further research and applications, we propose guidelines for multilevel and multi-user sustainability assessments.

Abstract: Over the past years a number of studies have described the instability of the pigment cadmium yellow (CdS). In a previous paper we have shown how cadmium sulfide on paintings by James Ensor oxidizes to CdSO4 center dot H2O. The degradation process gives rise to the fading of the bright yellow color and the formation of disfiguring white crystals that are present on the paint surface in approximately 50 mu m sized globular agglomerations. Here, we study cadmium yellow in the painting “Flowers in a blue vase” by Vincent van Gogh. This painting differs from the Ensor case in the fact that (a) a varnish was superimposed onto the degraded paint surface and (b) the CdS paint area is entirely covered with an opaque crust. The latter obscures the yellow color completely and thus presents a seemingly more advanced state of degradation. Analysis of a cross-sectioned and a crushed sample by combining scanning microscopic X-ray diffraction (mu-XRD), microscopic X-ray absorption near-edge spectroscopy (mu-XANES), microscopic X-ray fluorescence (mu-XRF) based chemical state mapping and scanning microscopic Fourier transform infrared (mu-FT-IR) spectrometry allowed unravelling the complex alteration pathway. Although no crystalline CdSO4 compounds were identified on the Van Gogh paint samples, we conclude that the observed degradation was initially caused by oxidation of the original CdS pigment, similar as for the previous Ensor case. However, due to the presence of an overlying varnish containing lead-based driers and oxalate ions, secondary reactions took place. In particular, it appears that upon the photoinduced oxidation of its sulfidic counterion, the Cd2+ ions reprecipitated at the paint/varnish interface after having formed a complex with oxalate ions that themselves are considered to be degradation products of the resin and/or oil in the varnish. The SO42- anions, for their part, found a suitable reaction partner in Pb2+ ions stemming from a dissolved lead-based siccative that was added to the varnish to promote its drying. The resulting opaque anglesite compound in the varnish, in combination with the underlying CdC2O4 layer at the paint/varnish interface, account for the orange-gray crust that is disfiguring the painting on a macroscopic level. In this way, the results presented in this paper demonstrate how, through a judicious combined use of several microanalytical methods with speciation capabilities, many new insights can be obtained from two minute, but highly complex and heterogeneous paint samples.

Abstract: The charge-coupled devices used in electron microscopy are coated with a scintillating crystal that gives rise to a severe modulation transfer function (MTF). Exact knowledge of the MTF is imperative for a good correspondence between image simulation and experiment. We present a practical method to measure the MTF above the Nyquist frequency from the beam blocker's shadow image. The image processing has been fully automated and the program is made public. The method is successfully tested on three cameras with various beam blocker shapes.

Abstract: Statistical parameter estimation theory is proposed as a method to quantify electron microscopy images. It aims at obtaining precise and accurate values for the unknown structure parameters including, for example, atomic column positions and types. In this theory, observations are purely considered as data planes, from which structure parameters have to be determined using a parametric model describing the images. The method enables us to measure positions of atomic columns with a precision of the order of a few picometers even though the resolution of the electron microscope is one or two orders of magnitude larger. Moreover, small differences in averaged atomic number, which cannot be distinguished visually, can be quantified using high-angle annular dark field scanning transmission electron microscopy images. Finally, it is shown how to optimize the experimental design so as to attain the highest precision. As an example, the optimization of the probe size for nanoparticle radius measurements is considered. It is also shown how to quantitatively balance signal-to-noise ratio and resolution by adjusting the probe size.

Abstract: We derive the extended Ginzburg-Landau (GL) formalism for a clean s-wave two-band superconductor by employing a systematic expansion of the free-energy functional and the corresponding matrix gap equation in powers of the small deviation from the critical temperature tau = 1 – T/T-c. The two lowest orders of this expansion produce the equation for T-c and the standard GL theory. It is shown that in agreement with previous studies, this two-band GL theory maps onto the single-band GL model and thus fails to describe the difference in the spatial profiles of the two-band condensates. We prove that this difference appears already in the leading correction to the standard GL theory, which constitutes the extended GL formalism. We derive linear differential equations that determine the leading corrections to the band order parameters and magnetic field, discuss the validity of these equations, and consider examples of an important interplay between the band condensates. Finally, we present numerical results for the thermodynamic critical magnetic field and temperature-dependent band gaps for recent materials of interest, which are in very good agreement with those obtained from the full BCS approach in a wide temperature range. To this end, we emphasize the advantages of our extended GL theory in comparison with the often used two-component GL-like model based on an unreconstructed two-band generalization of the Gor'kov derivation.

Abstract: When studying photocatalysis it is important to consider, beside the chemical approach, the engineering part related to process optimisation. To achieve this a fixed bed photocatalytic set-up consisting of different catalyst placings, in order to vary catalyst distribution, is studied. The use of a fixed quantity of catalyst placed packed or randomly distributed in the reactor, results in an almost double degradation for the distributed catalyst. Applying this knowledge leads to an improved performance with limited use of catalyst. A reactor only half filled with catalyst leads to higher degradation performance compared to a completely filled reactor. Taking into account this simple process optimisation by better distributing the catalyst a more sustainable photocatalytic air purification process is achieved. (C) 2012 Elsevier B.V. All rights reserved.

Abstract: Using a combination of high-angle annular dark field scanning transmission electron microscopy and atomically resolved electron energy-loss spectroscopy at high energy resolution in an aberration-corrected electron microscope, we demonstrate the capability of coordination mapping in complex oxides. Brownmillerite compound Ca2FeCoO5, consisting of repetitive octahedral and tetrahedral coordination layers with Fe and Co in a fixed 3+ valency, is selected to demonstrate the principle of atomic resolution coordination mapping. Analysis of the Co-L2,3 and the Fe-L2,3 edges shows small variations in the fine structure that can be specifically attributed to Co/Fe in tetrahedral or in octahedral coordination. Using internal reference spectra, we show that the coordination of the Fe and Co atoms in the compound can be mapped at atomic resolution.