Nanoscopic mechanisms of singlet fission in amorphous molecular solid
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charge transport↗
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First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques
This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
High performance TiN gate contact on AlGaN/GaN transistor using a mechanically strain induced P-doping
High performance titanium nitride sub-100 nm rectifying contact, deposited by sputtering on AlGaN/GaN high electron mobility transistors, shows a reverse leakage current as low as 38 pA/mm at V{sub GS} = −40 V and a Schottky barrier height of 0.95 eV. Based on structural characterization and 3D simulations, it is found that the polarization gradient induced by the gate metallization forms a P-type pseudo-doping region under the gate between the tensile surface and the compressively strained bulk AlGaN barrier layer. The strain induced by the gate metallization can compensate for the piezoelectric component. As a result, the gate contact can operate at temperatures as high as 700 °C and can withstand a large reverse bias of up to −100 V, which is interesting for high-performance transistors dedicated to power applications.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Intrinsic momentum generation by a combined neoclassical and turbulence mechanism in diverted DIII-D plasma edge
Fluid Reynolds stress from turbulence has usually been considered to be responsible for the anomalous toroidal momentum transport in tokamak plasma. Experiment by Müller et al. [Phys. Rev. Lett. 106, 115001 (2011)], however, reported that neither the observed edge rotation profile nor the inward momentum transport phenomenon at the edge region of an H-mode plasma could be explained by the fluid Reynolds stress measured with reciprocating Langmuir-probe. The full-function gyrokinetic code XGC1 is used to explain, for the first time, Müller et al.'s experimental observations. It is discovered that, unlike in the plasma core, the fluid Reynolds stress from turbulence is not sufficient for momentum transport physics in plasma edge. The “turbulent neoclassical” physics arising from the interaction between kinetic neoclassical orbit dynamics and plasma turbulence is key in the tokamak edge region across the plasma pedestal into core.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Thermoelectric and mechanical properties on misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12}
Most of the recent work focused on improving the dimensionless figure-of-merit, ZT, of p-type skutterudites uses one or two fillers to tune the electrical and thermal properties. Considering the fact that the different fillers with varying atomic mass and ionic radii can vibrate with different amplitudes to scatter phonons of different mean free paths, we synthesized misch metal filled p-type skutterudites Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} (where Mm is La{sub 0.25}Ce{sub 0.5}Pr{sub 0.05}Nd{sub 0.15}Fe{sub 0.03}, called misch metal). The samples were synthesized by hot pressing nano-powder made by ball milling the annealed ingot of Mm{sub 0.9}Fe{sub 4−x}Co{sub x}Sb{sub 12} with varying concentration of cobalt, x. By tuning the Fe/Co ratio, we achieved a thermal conductivity of ∼2 W m{sup −1} K{sup −1} at room temperature and ∼2.3 W m{sup −1} K{sup −1} at about 530 °C and a power factor of ∼30 μW cm{sup −1} K{sup −2} at about 425 °C in Mm{sub 0.9}Fe{sub 3.1}Co{sub 0.9}Sb{sub 12}, leading to a peak ZT ∼1.1 at about 425 °C. The nano-indentation experiment reveals that hardness and elastic modulus of the material is about 4.2 GPa and 116 GPa, respectively.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A mechanism for the dynamo terms to sustain closed-flux current, including helicity balance, by driving current which crosses the magnetic field
An analysis of imposed dynamo current drive (IDCD) [T.R. Jarboe et al., Nucl. Fusion 52 083017 (2012)] reveals: (a) current drive on closed flux surfaces seems possible without relaxation, reconnection, or other flux-surface-breaking large events; (b) the scale size of the key physics may be smaller than is often computationally resolved; (c) helicity can be sustained across closed flux; and (d) IDCD current drive is parallel to the current which crosses the magnetic field to produce the current driving force. In addition to agreeing with spheromak data, IDCD agrees with selected tokamak data.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI{sub 4}
The pressure-induced amorphization and subsequent recrystallization of SnI{sub 4} have been investigated using first principles molecular dynamics calculations together with high-pressure {sup 119}Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI{sub 4} under ambient conditions. Although high pressure structures of SnI{sub 4} were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Using coupled micropillar compression and micro-Laue diffraction to investigate deformation mechanisms in a complex metallic alloy Al{sub 13}Co{sub 4}
In this study, we have used in-situ micro-Laue diffraction combined with micropillar compression of focused ion beam milled Al{sub 13}Co{sub 4} complex metallic alloy to investigate the evolution of deformation in Al{sub 13}Co{sub 4}. Streaking of the Laue spots shows that the onset of plastic flow occurs at stresses as low as 0.8 GPa, although macroscopic yield only becomes apparent at 2 GPa. The measured misorientations, obtained from peak splitting, enable the geometrically necessary dislocation density to be estimated as 1.1 × 10{sup 13 }m{sup −2}.
36 MATERIALS SCIENCE↗
Nanoscale excitonic photovoltaic mechanism in ferroelectric BiFeO 3 thin films [Nanoscale excitonic mechanism underlying the bulk photovoltaic effect in ferroelectric BiFeO 3 thin films]
We report an electrode-free photovoltaic experiment in epitaxial BiFeO 3 thin films where the picosecond optical absorption arising from carrier dynamics and piezoelectric lattice distortion due to the photovoltaic field are correlated at nanoscale. The data strongly suggest that the photovoltaic effect in phase-pure BiFeO 3 originates from diffusion of charge-neutral excitons and their subsequent dissociation localized at sample interfaces. This is in stark contrast to the belief that carrier separation is uniform within the sample due to the lack of center of symmetry in BiFeO 3 . As a result, this finding is important for formulating strategies in designing practical photovoltaic ferroelectric devices.
36 MATERIALS SCIENCE↗
Structure and permeation mechanism of a mammalian urea transporter
As an adaptation to infrequent access to water, terrestrial mammals produce urine that is hyperosmotic to plasma. To prevent osmotic diuresis by the large quantity of urea generated by protein catabolism, the kidney epithelia contain facilitative urea transporters (UTs) that allow rapid equilibration between the urinary space and the hyperosmotic interstitium. Here we report the first X-ray crystal structure of a mammalian UT, UT-B, at a resolution of 2.36 {angstrom}. UT-B is a homotrimer and each protomer contains a urea conduction pore with a narrow selectivity filter. Structural analyses and molecular dynamics simulations showed that the selectivity filter has two urea binding sites separated by an approximately 5.0 kcal/mol energy barrier. Functional studies showed that the rate of urea conduction in UT-B is increased by hypoosmotic stress, and that the site of osmoregulation coincides with the location of the energy barrier.
59 BASIC BIOLOGICAL SCIENCES↗
Quantum Mechanical Calculations Suggest that Lytic Polysaccharide Monooxygenases Use a Copper-Oxyl, Oxygen-Rebound Mechanism
Abstract not provided
09 BIOMASS FUELS↗
Molecular mechanisms for the regulation of histone mRNA stem-loop-binding protein by phosphorylation
Replication-dependent histone mRNAs end with a conserved stem loop that is recognized by stem-loop–binding protein (SLBP). The minimal RNA-processing domain of SLBP is phosphorylated at an internal threonine, and Drosophila SLBP (dSLBP) also is phosphorylated at four serines in its 18-aa C-terminal tail. We show that phosphorylation of dSLBP increases RNA-binding affinity dramatically, and we use structural and biophysical analyses of dSLBP and a crystal structure of human SLBP phosphorylated on the internal threonine to understand the striking improvement in RNA binding. Together these results suggest that, although the C-terminal tail of dSLBP does not contact the RNA, phosphorylation of the tail promotes SLBP conformations competent for RNA binding and thereby appears to reduce the entropic penalty for the association. Increased negative charge in this C-terminal tail balances positively charged residues, allowing a more compact ensemble of structures in the absence of RNA.
Zhang, Jun↗
Ion exchange selectivity in clay is controlled by nanoscale chemical–mechanical coupling
Ion exchange in nanoporous clay-rich media plays an integral role in water, nutrient, and contaminant storage and transport. In montmorillonite (MMT), a common clay mineral in soils, sediments, and muds, the swelling and collapse of clay particles through the addition or removal of discrete molecular layers of water alters cation exchange selectivities in a poorly understood way. Here, we show that ion exchange is coupled to the dynamic delamination and restacking of clay layers, which creates a feedback between the hydration state of the exchanging cation and the composition of the clay interlayer. Particles with different hydration states are distinct phases with unique binding selectivities. Surprisingly, equilibrium achieved through thermal fluctuations in cation concentration and hydration state leads to the exchange of both ions and individual MMT layers between particles, a process we image directly with high-resolution transmission electron microscopy at cryogenic conditions (cryo-TEM). We introduce an exchange model that accounts for the binding selectivities of different phases, which is likely applicable to many charged colloidal or macromolecular systems in which the structural conformation is correlated with the activities of water and counterions within spatially confined compartments.
Whittaker, Michael L.↗
Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins
Assembly of biomolecules at solid-water interfaces requires molecules to traverse complex orientation-dependent energy landscapes through processes that are poorly understood, largely due to the dearth of in-situ single molecule measurements and statistical analyses of the rotational dynamics that define directional selection. Emerging capabilities in high-speed atomic force microscopy and machine learning have allowed us to directly determine the orientational energy landscape and observe and quantify the rotational dynamics for protein nanorods on the surface of muscovite mica under a variety of conditions. Comparisons with kinetic Monte Carlo simulations show that the transition rates between adjacent orientation-specific energetic minima can largely be understood through traditional models of in-plane Brownian rotation across a biased energy landscape, with resulting transition rates that are exponential in the energy-barriers between states. However, transitions between more distant angular states are decoupled from barrier height, with jump-size distributions showing a power-law decay that is characteristic of a non-classical Levy-flight random walk, indicating that large jumps are enabled by alternative modes of motion via activated states. The findings provide new insights into the dynamics of biomolecules at solid-liquid interfaces that lead to self-assembly, epitaxial matching and other orientationally anisotropic outcomes and define a general procedure for exploring such dynamics with implications for hybrid biomolecular-inorganic materials design.
Orientational energy landscapes, Rotational dynami↗
Migration mechanisms of oxygen interstitial clusters in UO 2
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phonons, thermal conductivity, nuclear (including ↗
A MEMS platform for in situ , real-time monitoring of electrochemically induced mechanical changes in lithium-ion battery electrodes
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bio-inspired, energy storage (including batteries ↗
Elucidating Anthracnose Resistance Mechanisms in Sorghum—A Review
Sorghum (Sorghum bicolor) is the fifth most cultivated cereal crop in the world, traditionally providing food, feed, and fodder, but more recently also fermentable sugars for the production of renewable fuels and chemicals. The hemibiotrophic fungal pathogen Colletotrichum sublineola, the causal agent of anthracnose disease in sorghum, is prevalent in the warm and humid climates where much of the sorghum is cultivated and poses a serious threat to sorghum production. The use of anthracnose-resistant sorghum germplasm is the most environmentally and economically sustainable way to protect sorghum against this pathogen. Even though multiple anthracnose resistance loci have been mapped in diverse sorghum germplasm in recent years, the diversity in C. sublineola pathotypes at the local and regional levels means that these resistance genes are not equally effective in different areas of cultivation. This review summarizes the genetic and cytological data underlying sorghum’s defense response and describes recent developments that will enable a better understanding of the interactions between sorghum and C. sublineola at the molecular level. This includes releases of the sorghum genome and the draft genome of C. sublineola, the use of next-generation sequencing technologies to identify gene expression networks activated in response to infection, and improvements in methodologies to validate resistance genes, notably virus-induced and transgenic gene silencing approaches.
Plant Sciences↗