Intermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

The solar absorptance αs of nanostructured selective surface (NSS) for solar thermal energy is improved. The NSS are prepared by AC electrochemical impregnation of metal inclusions (MI) into porous anodized aluminum oxide (AAO). The dependence of the NSS performance with composition depth profile and MI is studied by numeric simulations based in a gradient index model and effective medium theory. The results are compared with experimental NSS prepared varying three control parameters and MI (Ni, Cu, Ag). The αs is improved to > 85% (keeping thermal emittance εT relatively low) for Ni MI, mainly by increasing MI content. Increasing AAO thickness or MI molecular weight (for a given experimental composition profile) also improves the performance. For Ag the αs was further improved to 90%.

Continuous fiber reinforced composites (RFC) are hierarchal and complex at multiple scales. In this work, tools are developed to automate the 3D characterization and quantification of the overall microstructure. Structure quantification enables accurate representation for material simulation and property prediction for the integrated computation materials engineering (ICME) of RFC based components. Relationships are developed to describe the key attributes of the microstructure at multiple scales including the individual fibers, tows, weave, porosity, and secondary matrix phases, which are treated as 'gestalts' of the structure. Here gestalt refers to the essence of shape or complete form of key features of the microstructure such as those of the tow architecture of the textile. Visualization tools are developed based on an artificial color scheme that allow the visual recognition of whole tows instead of just the collection of simple lines and curves representative of the fibers, which provides means whereby the gestalt of the microstructure can be visualized at the tow scale. These tools are demonstrated using a 3D dataset of the SiNC/SiC S200 ceramic matrix composite material (CMC) obtained via automated serial sectioning. Methods are then demonstrated to generate microstructure models representative of the characterized material for finite element analyses (FEA).

We analyze photoluminescence (PL) and electroluminescence (EL) using a hyperspectral imager that records spectrally resolved luminescence images of solar cell absorbers. The system is calibrated to yield the luminescence flux in absolute values. This system enables to quantitatively image physical parameters such as the photovoltage with an uncertainty of less than 30mV. The wide field illumination, low power excitation and fast acquisition brings new insights compare to classical setups such as confocal microscope. Several types of absorbers have been analyzed. For instance, we can investigate spatial fluctuations of the Quasi Fermi Levels splitting in CIGS polycristalline absorbers and link those fluctuations to transport properties. The method is general to the point that third generation PV cells absorbers can also be evaluated. We illustrate the great potential of our setup by imaging quasi Fermi levels splitting in Intermediate Band Solar cells. Such techniques, directly evaluating the performance of photovoltaic absorbers and devices are needed for fast, high throughput investigations of combinatorial experiments such as the projects carried out for the material genomics programme.

The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposits on nuclear fuel rods is a major technological problem with important safety and economical implications. In this work, first-principles results are combined with experimental thermochemical data to analyze the energetics of vacancy formation in NFO and the possibility of B incorporation into the structure of NFO. Under solid-solid equilibrium conditions, the calculations suggest that vacancy formation and B incorporation into the NFO structure is energetically unfavorable, the main limiting factors being the narrow stability domain of NFO and the precipitation of B2O3, Fe3BO5, and Ni3B2O6 as secondary phases. Assuming solid-liquid equilibrium between NFO and the surrounding aqueous solution saturated with respect to NFO, the calculations predict that in operating PWR environment, Ni vacancies are likely to form. Under these conditions the possibility of B incorporation at the Ni vacancy sites cannot be excluded.