Adopting the theoretical scheme developed by the Nørskov group [see, for example, Nørskov et al., J. Phys. Chem. B 108, 17886 (2004)], we conducted a density functional theory study of photo-driven oxidation processes of water on various terminations of the clean hematite (α-Fe2O3) (0001) surface, explicitly taking into account the strong correlation among the 3d states of iron through the Hubb...

Monodisperse copper-iron-sulfide (CuFeS2) nanoparticles as the infrared light absorbing material (chalcopyrite, 0.65 eV), were synthesized based on facile, one step heating up method, by dissolving of CuCl, FeCl3 and SC(NH2)2 as precursors in oleylamine (OLA) alone or in combination with oleic acid (OA) and 1-octadecene (ODE) as solvent. The phase, size, morphology, and size distribution were c...

3D face dense tracking aims to find dense inter-frame correspondences in a sequence of 3D face scans and constitutes a powerful tool for many face analysis tasks, e.g., 3D dynamic facial expression analysis. The majority of the existing methods just fit a 3D face surface or model to a 3D target surface without considering temporal information between frames. In this paper, we propose a novel me...

The Photo-Fenton reaction is an advanced technology to eliminate organic pollutants in environmental chemistry. Moreover, the conversion rate of Fe(3+)/Fe(2+) and utilization rate of H2O2 are significant factors in Photo-Fenton reaction. In this work, we reported three dimensional (3D) hierarchical cobalt ferrite/graphene aerogels (CoFe2O4/GAs) composites by the in situ growing CoFe2O4 crystal ...

Ultrasonic Guided Wave inspection of pipes has been extensively used in various industries such as oil, gas and petrochemical industries. The behavior of guided waves in straight pipes is well known but the presence of features like pipe bends, welds may distort the receiving signals. It is therefore a challenging task to study the behavior of guided waves through these features. However, the 3...

A finite element (FE) model of the human foot and ankle was developed from 3D reconstruction of 2 mm coronal MR images from the right foot of a normal male subject using the segmentation software, Mimics. Solid models of 28 foot bones and encapsulated soft tissue structures models established in Solidworks software were imported into ABAQUS for creating the tetrahedral FE meshes. The plantar fa...

Ab initio calculations are presented for total and partial recombination cross sections and rate coefficients for e1Fe V→Fe IV, employing a unified treatment that incorporates both the radiative and dielectronic recombinations ~RR and DR! in a self-consistent and accurate manner. The theoretical treatment is based on the close-coupling approximation using the R-matrix method. Recombination calc...

Various kinds of roles of the water molecules in the electronic states of the complexes of metal ions (M ) and deoxyribonucleic acid (DNA) are reviewed. Divalent metal ions M like Fe, Mn, Zn and so on, form Metal-DNA complexes (M -DNA) with each metal ion between the bases of a base pair of DNA. The electronic states of the complexes depend on the species of ions in M -DNA. Metal ions in Fe-DNA...

The perpendicular magnetic anisotropy (PMA) of Fe1-x Co x thin films on MgO(001) was investigated via first-principles density-functional calculations. Four different configurations were considered based on their ground states: Fe/MgO, Fe12Co4/MgO, Fe10Co6/MgO, and Fe8Co8/MgO. As the Co composition increases, the amplitude of PMA increases first from Fe/MgO to Fe12Co4/MgO, and then decreases in...

This paper presents a study that demonstrates the potential of using finite element (FE) lung model constructed using 4D-MRI (3D + time) for tracking tumor motion during a respiratory cycle. A series of volumetric images of one lung cancer patient was acquired over time under free breathing and sorted into respiratory phases. A FE model of the lung with the tumor was constructed using the volum...