Recent developments of MCViNE and its applications at SNS

MCViNE is an open source, object-oriented Monte Carlo neutron ray-tracing simulation software package. Its design allows for flexible, hierarchical representations of sophisticated instrument components such as detector systems, and samples with a variety of shapes and scattering kernels. Recently this flexible design has enabled several applications of MCViNE simulations at the Spallation Neutron Source (SNS) at Oak Ridge National Lab, including assisting design of neutron instruments at the second target station and design of novel sample environments, as well as studying effects of instrument resolution and multiple scattering. Here we provide an overview of the recent developments and new features of MCViNE since its initial introduction (Jiao et al 2016 Nucl. Instrum. Methods Phys. Res., Sect. A 810, 86–99), and some example applications

Correlation between microstructure and magnetotransport in organic semiconductor spin valve structures

We have studied magnetotransport in organic-inorganic hybrid multilayer junctions. In these devices, the organic semiconductor (OSC) Alq$_3$ (tris(8-hydroxyquinoline) aluminum) formed a spacer layer between ferromagnetic (FM) Co and Fe layers. The thickness of the Alq$_3$ layer was in the range of 50-150 nm. Positive magnetoresistance (MR) was observed at 4.2 K in a current perpendicular to plane geometry, and these effects persisted up to room temperature. The devices' microstructure was studied by X-ray reflectometry, Auger electron spectroscopy and polarized neutron reflectometry (PNR). The films show well-defined layers with modest average chemical roughness (3-5 nm) at the interface between the Alq$_3$ and the surrounding FM layers. Reflectometry shows that larger MR effects are associated with smaller FM/Alq$_3$ interface width (both chemical and magnetic) and a magnetically dead layer at the Alq$_3$/Fe interface. The PNR data also show that the Co layer, which was deposited on top of the Alq$_3$, adopts a multi-domain magnetic structure at low field and a perfect anti-parallel state is not obtained. The origins of the observed MR are discussed and attributed to spin coherent transport. A lower bound for the spin diffusion length in Alq$_3$ was estimated as $43 \pm 5$ nm at 80 K. However, the subtle correlations between microstructure and magnetotransport indicate the importance of interfacial effects in these systems.Comment: 21 pages, 11 figures and 2 table

Ferromagnetic Domain Distribution in Thin Films During Magnetization Reversal

We have shown that polarized neutron reflectometry can determine in a model-free way not only the mean magnetization of a ferromagnetic thin film at any point of a hysteresis cycle, but also the mean square dispersion of the magnetization vectors of its lateral domains. This technique is applied to elucidate the mechanism of the magnetization reversal of an exchange-biased Co/CoO bilayer. The reversal process above the blocking temperature is governed by uniaxial domain switching, while below the blocking temperature the reversal of magnetization for the trained sample takes place with substantial domain rotation

Annealing-Dependent Magnetic Depth Profile in Ga[1-x]Mn[x]As

We have studied the depth-dependent magnetic and structural properties of as-grown and optimally annealed Ga[1-x]Mn[x]As films using polarized neutron reflectometry. In addition to increasing total magnetization, the annealing process was observed to produce a significantly more homogeneous distribution of the magnetization. This difference in the films is attributed to the redistribution of Mn at interstitial sites during the annealing process. Also, we have seen evidence of significant magnetization depletion at the surface of both as-grown and annealed films.Comment: 5 pages, 3 figure

Enantioselective, intermolecular benzylic C–H amination catalysed by an engineered iron-haem enzyme

C–H bonds are ubiquitous structural units of organic molecules. Although these bonds are generally considered to be chemically inert, the recent emergence of methods for C–H functionalization promises to transform the way synthetic chemistry is performed. The intermolecular amination of C–H bonds represents a particularly desirable and challenging transformation for which no efficient, highly selective, and renewable catalysts exist. Here we report the directed evolution of an iron-containing enzymatic catalyst—based on a cytochrome P450 monooxygenase—for the highly enantioselective intermolecular amination of benzylic C–H bonds. The biocatalyst is capable of up to 1,300 turnovers, exhibits excellent enantioselectivities, and provides access to valuable benzylic amines. Iron complexes are generally poor catalysts for C–H amination: in this catalyst, the enzyme's protein framework confers activity on an otherwise unreactive iron-haem cofactor