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Abstract  Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi3O8), as well as the Schottky defect energy for the removal of a Na2O unit. We have employed both the supercell and Mott–Littleton approaches, using Kohn–Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used. [ABSTRACT FROM AUTHOR]

Abstract  Density functional theory calculations have been used to study the pressure-induced changes of the hydrogen bond of Fe-free orthozoisite and clinozoisite and the concomitant shifts of the OH-stretching frequencies. Two independent parameter-free lattice dynamical calculations have been employed. One was based on a plane-wave basis set in conjunction with norm-conserving pseudopotentials and a density functional perturbation theory approach, while the other used a localised basis set and a finite displacement algorithm for the lattice dynamical calculations. Both models confirm the unusually large pressure-induced red-shift found experimentally (−33.89 cm−1/GPa) in orthozoisite, while the pressure-induced shifts in clinozoisite are much smaller (−5 to −9 cm−1/GPa). The atomistic model calculations show that in orthozoisite the nearly linear O–H⋯O arrangement is compressed by about 8% on a pressure increase to 10 GPa, while concomitantly the O–H distance is significantly elongated (by 2.5% at 10 GPa). In clinozoisite, the O–H⋯O arrangement is kinked $$(\angle\hbox{OHO} = 166^{\circ})$$ at ambient conditions and remains kinked at high pressures, while the O-H distance is elongated by only 0.5% at 10 GPa. The current calculations confirm that correlations between the distances and dynamics of hydrogen bonds, which have been established at ambient conditions, cannot be used to infer hydrogen positions at high pressures. [ABSTRACT FROM AUTHOR]

Bottomland hardwood ecosystems, important for their unique functions and values, have experienced considerable degradation since European settlement through deforestation, development, and drainage. Currently, considerable effort is underway to restore ecological functions on degraded bottomland sites. Restoration requires a better understanding of the biological components, especially plants, and their interactions with other biotic and abiotic components of the ecosystem. Previous experimental approaches have focused on the effects of stress on floodplain plant species in controlled, small-scale studies or large, uncontrolled ecosystem-scale studies. We describe a facility, named the Flooding Research Facility (FRF), where hydrologic regimes can be manipulated to study ecophysiology of floodplain species. Key features of the FRF include the ability to establish experiments on a scale larger than would be possible in a greenhouse, but small enough to control key abiotic variables, such as flood frequency, duration, and light availability on native bottomland soil. Design of the FRF allows for random and replicated treatment applications. Additionally, we provide an example of ongoing research on the effects of flooding and light availability on pondberry (Lindera melissifolia), a federally endangered shrub found in the southeastern United States. [ABSTRACT FROM AUTHOR]

We present an approach for rapidly and quantitatively mapping tissue absorption and scattering spectra in a wide-field, noncontact imaging geometry by combining multifrequency spatial frequency domain imaging (SFDI) with a computed-tomography imaging spectrometer (CTIS). SFDI overcomes the need to spatially scan a source, and is based on the projection and analysis of periodic structured illumination patterns. CTIS provides a throughput advantage by simultaneously diffracting multiple spectral images onto a single CCD chip to gather spectra at every pixel of the image, thus providing spatial and spectral information in a single snapshot. The spatial-spectral data set was acquired 30 times faster than with our wavelength-scanning liquid crystal tunable filter camera, even though it is not yet optimized for speed. Here we demonstrate that the combined SFDI-CTIS is capable of rapid, multispectral imaging of tissue absorption and scattering in a noncontact, nonscanning platform. The combined system was validated for 36 wavelengths between 650–1000 nm in tissue simulating phantoms over a range of tissue-like absorption and scattering properties. The average percent error for the range of absorption coefficients (a) was less than 10 from 650–800 nm, and less than 20 from 800–1000 nm. The average percent error in reduced scattering coefficients (s′) was less than 5 from 650–700 nm and less than 3 from 700–1000 nm. The SFDI-CTIS platform was applied to a mouse model of brain injury in order to demonstrate the utility of this approach in characterizing spatially and spectrally varying tissue optical properties. [ABSTRACT FROM AUTHOR]