ALBERT

Description: Eutrophication combined with climate change has caused ephemeral filamentous macroalgae to increase and drifts of seaweed cover large areas of some Baltic Sea sites during summer. In ongoing projects, these mass occurrences of drifting filamentous macroalgae are being harvested to mitigate eutrophication, with preliminary results indicating considerable nutrient reduction potential. In the present study, an energy assessment was made of biogas production from the retrieved biomass for a Baltic Sea pilot case. Use of different indicators revealed a positive energy balance. The energy requirements corresponded to about 30%–40% of the energy content in the end products. The net energy gain was 530–800 MJ primary energy per ton wet weight of algae for small-scale and large-scale scenarios, where 6 000 and 13 000 tonnes dwt were harvested, respectively. However, the exergy efficiency differed from the energy efficiency, emphasising the importance of taking energy quality into consideration when evaluating energy systems. An uncertainty analysis indicated parametric uncertainty of about 25%–40%, which we consider to be acceptable given the generally high sensitivity of the indicators to changes in input data, allocation method, and system design. Overall, our evaluation indicated that biogas production may be a viable handling strategy for retrieved biomass, while harvesting other types of macroalgae than red filamentous species considered here may render a better energy balance due to higher methane yields.

Description: Dielectric barrier discharges (DBD) are commonly used to generate surface plasmas in atmospheric conditions due to their broad operational scope. Yet, high input voltages are typically required to breakdown atmospheric air. Ferroelectric crystals, however, can be used in place of dielectrics in order to reduce the driving voltage required to generate a DBD. Ferroelectrics are unique in that they have spontaneous polarizations that can be reversed by an applied electric field and also typically have very large relative permittivities. By using a ferroelectric with a large permittivity and small coercive fields, the applied voltage required to generate a discharge was reduced to

Description: We report on the potential of high electron mobility transistors (HEMTs) consisting of high composition AlGaN channel and barrier layers for power switching applications. Detailed two-dimensional (2D) simulations show that threshold voltages in excess of 3 V can be achieved through the use of AlGaN channel layers. We also calculate the 2D electron gas mobility in AlGaN channel HEMTs and evaluate their power figures of merit as a function of device operating temperature and Al mole fraction in the channel. Our models show that power switching transistors with AlGaN channels would have comparable on-resistance to GaN-channel based transistors for the same operation voltage. The modeling in this paper shows the potential of high composition AlGaN as a channel material for future high threshold enhancement mode transistors.

Description: Application of semiconductors in functional optoelectronic devices requires precise control over their doping and formation of junction between p- and n-doped semiconductors. While doped thin films have led to several semiconductor devices, need for high-surface area nanostructured devices for photovoltaic, photoelectrochemical, and photocatalytic applications has been hindered by lack of desired doping in nanostructures. Here, we show titanium-dioxide (TiO 2 ) nanotubes doped with nitrogen (N) and niobium (Nb) as acceptors and donors, respectively, and formation of TiO 2 nanotubes p-n homojunction. This TiO 2 :N/TiO 2 :Nb homojunction showed distinct diode-like behaviour with rectification ratio of 1115 at ±5 V and exhibited good photoresponse for ultraviolet light (λ = 365 nm) with sensitivity of 0.19 A/W at reverse bias of −5 V. These results can have important implications for development of nanostructured metal-oxide solar-cells, photodiodes, LED's, photocatalysts, and photoelectrochemical devices.

Description: This paper develops a self-biased magnetoelectric (ME) heterostructure FeCuNbSiB/Ni-PZT-FeCuNbSiB/Ni (FN-P-FN) by bonding magnetization-graded FeCuNbSiB/Ni layers at the free ends of piezoelectric Pb(Zr,Ti)O 3 (PZT) plate. By using the magnetization-graded magnetostrictive layer and end-bonding heterostructure, giant self-biased ME responses and obvious hysteresis are observed in FN-P-FN heterostructure. The experimental results show that the zero-biased ME voltage coefficient of FN-P-FN heterostructure reaches ∼183.2 (V/cm Oe), which is ∼2.1, ∼4.5, and ∼41.6 times higher than that of FeCuNbSiB/Ni/PZT, Ni-PZT-Ni, and FeCuNbSiB-PZT-FeCuNbSiB composites, respectively. The results indicate that the proposed three-phase end-bonding heterostructure shows promising applications for high-sensitivity self-biased magnetic field sensors and ME transducers.

Description: In this study, we demonstrated experimentally that formation of chains and islands of oxygen vacancies in hafnium sub-oxides (HfO x , x  

Description: The electrostrain behavior through reversible domain switching in aged acceptor-doped ferroelectric ceramics has been widely investigated in the past decade. However, previous works were focused on unpoled ceramics, which could only utilize part of domains to exchange nonequal crystalline axis to generate strain under external electric field. In this paper, we proposed an effective method: (1) Initially, the acceptor-doped ceramics should be poled. (2) Then, the ceramics need to be aged for enough time. (3) Finally, the applied electric field should be perpendicular to the poling direction. Our method can utilize more domains to exchange nonequal crystalline axis to contribute to electrostrain in comparison with unpoled ceramics reported in the literature. According to our method, the unipolar electrostrain of 1.5 mol. % Fe-doped (Pb,Ba,Sr)(Zr,Ti)O 3 ceramics in this work could reach 0.33%, which was 3.75 times larger than that of unpoled one at 3.0 kV mm −1 . Meanwhile, the normalized strain d 33 * could reach nearly 1100 pm V −1 which was one of the highest values reported in ferroelectric ceramics. Additionally, the ceramics displayed interesting double or slim P-E (polarization-electric field) hysteresis loops at various electric fields. Our work provides a general method via reversible domain switching in aged acceptor-doped ferroelectric ceramics to obtain large electrostrain for high-displacement actuator applications.

Description: Crystallinity and texturing of RF sputtered c-axis aligned crystal InGaZnO 4 (CAAC IGZO) thin films were quantified using X-ray diffraction techniques. Above 190 °C, nanocrystalline films with an X-ray peak at 2θ = 30° (009 planes) developed with increasing c-axis normal texturing up to 310 °C. Under optimal conditions (310 °C, 10% O 2 ), films exhibited a c-axis texture full-width half-maximum of 20°. Cross-sectional high-resolution transmission electron microscopy confirmed these results, showing alignment variation of ±9° over a 15 × 15 nm field of view and indicating formation of much larger aligned domains than previously reported. At higher deposition temperatures, c-axis alignment was gradually lost as polycrystalline films developed.

Description: Multiwall carbon nanotube (MWNT) sheets are a class of nanomaterial-based multifunctional textile with potentially useful microwave properties. To understand better the microwave electrodynamics, complex AC conductance measurements from 0.01 to 50 GHz were made on sheets of highly aligned MWNTs with the alignment texture both parallel and perpendicular to the microwave electric field polarization. In both orientations, the AC conductance is modeled to first order by a parallel frequency-independent conductance and capacitance with no inductive contribution. This is consistent with low-frequency diffusive Drude AC conduction up to 50 GHz, in contrast to the “universal disorder” AC conduction reported in many types of single-wall nanotube materials.

Description: A fully microscopic many-body Maxwell–semiconductor Bloch model is used to investigate the influence of the non-equilibrium carrier dynamics on the short-pulse amplification in mode-locked semiconductor microlaser systems. The numerical solution of the coupled equations allows for a self-consistent investigation of the light–matter coupling dynamics, the carrier kinetics in the saturable absorber and the multiple-quantum-well gain medium, as well as the modification of the light field through the pulse-induced optical polarization. The influence of the pulse-induced non-equilibrium modifications of the carrier distributions in the gain medium and the saturable absorber on the single-pulse amplification in the laser cavity is identified. It is shown that for the same structure, quantum wells, and gain bandwidth the non-equilibrium carrier dynamics lead to two preferred operation regimes: one with pulses in the (sub-)100 fs-regime and one with multi-picosecond pulses. The recovery time of the saturable absorber determines in which regime the device operates.

Description: Carbon nanotube (CNT) fibers with large pores of hundreds of nanometers in diameter are synthesized from a commercially available sizing material. The pore size can be well controlled by varying the processing conditions including fiber drying temperature and shrinkage ratio. With the use of small amount H 2 SO 4 (1 wt. %), low-concentration (1 wt. %) polyvinyl alcohol (PVA) bath coagulated porous fibers are flexible, with both high mechanical strength and electrical conductivity. Ethylene glycol/methanol mixture bath is also used to fabricate PVA-free porous CNT fibers. The porous fiber demonstrates good performance in foreign components accessing and accommodating, which may facilitate more CNT fiber practical applications, such as absorbents and supercapacitors.

Description: The dispersion of metallic nanoparticles within a chalcogenide glass matrix has the potential for many important applications in active and passive optical materials. However, the challenge of particle agglomeration, which can occur during traditional thin film processing, leads to materials with poor performance. Here, we report on the preparation of a uniformly dispersed Ag-nanoparticle (Ag NP)/chalcogenide glass heterogeneous material prepared through a combined laser- and solution-based process. Laser ablation of bulk silver is performed directly within an arsenic sulfide/propylamine solution resulting in the formation of Ag NPs in solution with an average particle size of less than 15 nm as determined by dynamic light scattering. The prepared solutions are fabricated into thin films using standard coating processes and are then analyzed using energy-dispersive X-ray spectroscopy and transmission electron microscopy to investigate the particle shape and size distribution. By calculating the nearest neighbor index and standard normal deviate of the nanoparticle locations inside the films, we verify that a uniformly dispersed distribution is achieved through this process.

Description: The cross-plane and in-plane thermal conductivities of the W-active stages and InAs/AlSb superlattice optical cladding layer of an interband cascade laser (ICL) were characterized for temperatures ranging from 15 K to 324 K. The in-plane thermal conductivity of the active layer is somewhat larger than the cross-plane value at temperatures above about 30 K, while the thermal conductivity tensor becomes nearly isotropic at the lowest temperatures studied. These results will improve ICL performance simulations and guide the optimization of thermal management.

Description: A stochastic algorithm based on Metropolis Monte Carlo (MC) is presented for the size-extensive vibrational self-consistent field methods (XVSCF( n ) and XVSCF[ n ]) for anharmonic molecular vibrations. The new MC-XVSCF methods substitute stochastic evaluations of a small number of high-dimensional integrals of functions of the potential energy surface (PES), which is sampled on demand, for diagrammatic equations involving high-order anharmonic force constants. This algorithm obviates the need to evaluate and store any high-dimensional partial derivatives of the potential and can be applied to the fully anharmonic PES without any Taylor-series approximation in an intrinsically parallelizable algorithm. The MC-XVSCF methods reproduce deterministic XVSCF calculations on the same Taylor-series PES in all energies, frequencies, and geometries. Calculations using the fully anharmonic PES evaluated on the fly with electronic structure methods report anharmonic effects on frequencies and geometries of much greater magnitude than deterministic XVSCF calculations, reflecting an underestimation of anharmonic effects in a Taylor-series approximation to the PES.

Description: We present a simple approach for the reduction of the size of auxiliary basis sets used in methods exploiting the density fitting (resolution of identity) approximation for electron repulsion integrals. Starting out of the singular value decomposition of three-center two-electron integrals, new auxiliary functions are constructed as linear combinations of the original fitting functions. The new functions, which we term natural auxiliary functions (NAFs), are analogous to the natural orbitals widely used for the cost reduction of correlation methods. The use of the NAF basis enables the systematic truncation of the fitting basis, and thereby potentially the reduction of the computational expenses of the methods, though the scaling with the system size is not altered. The performance of the new approach has been tested for several quantum chemical methods. It is demonstrated that the most pronounced gain in computational efficiency can be expected for iterative models which scale quadratically with the size of the fitting basis set, such as the direct random phase approximation. The approach also has the promise of accelerating local correlation methods, for which the processing of three-center Coulomb integrals is a bottleneck.

Description: We investigated the viscoelastic response of model interphase chromosomes by tracking the three-dimensional motion of hundreds of dispersed Brownian particles of sizes ranging from the thickness of the chromatin fiber up to slightly above the mesh size of the chromatin solution. In agreement with previous computational studies on polymer solutions and melts, we found that the large-time behaviour of the diffusion coefficient and the experienced viscosity of moving particles as functions of particle size deviate from the traditional Stokes-Einstein relation and agree with a recent scaling theory of diffusion of non-sticky particles in polymer solutions. Interestingly, we found that at short times large particles are temporarily “caged” by chromatin spatial constraints, which thus form effective domains whose sizes match remarkably well with recent experimental results for micro-tracers inside interphase nuclei. Finally, by employing a known mathematical relation between the time mean-square displacement of tracked particles and the complex shear modulus of the surrounding solution, we calculated the elastic and viscous moduli of interphase chromosomes.

Description: In this paper, it is shown that the numerical differentiation method in performing the coupling parameter series expansion [S. Zhou, J. Chem. Phys. 125 , 144518 (2006); AIP Adv. 1 , 040703 (2011)] excels at calculating the coefficients a i of hard sphere high temperature series expansion ( HS-HTSE ) of the free energy. Both canonical ensemble and isothermal-isobaric ensemble Monte Carlo simulations for fluid interacting through a hard sphere attractive Yukawa ( HSAY ) potential with extremely short ranges and at very low temperatures are performed, and the resulting two sets of data of thermodynamic properties are in excellent agreement with each other, and well qualified to be used for assessing convergence of the HS-HTSE for the HSAY fluid. Results of valuation are that (i) by referring to the results of a hard sphere square well fluid [S. Zhou, J. Chem. Phys. 139 , 124111 (2013)], it is found that existence of partial sum limit of the high temperature series expansion series and consistency between the limit value and the true solution depend on both the potential shapes and temperatures considered. (ii) For the extremely short range HSAY potential, the HS-HTSE coefficients a i falls rapidly with the order i , and the HS-HTSE converges from fourth order; however, it does not converge exactly to the true solution at reduced temperatures lower than 0.5, wherein difference between the partial sum limit of the HS-HTSE series and the simulation result tends to become more evident. Something worth mentioning is that before the convergence order is reached, the preceding truncation is always improved by the succeeding one, and the fourth- and higher-order truncations give the most dependable and qualitatively always correct thermodynamic results for the HSAY fluid even at low reduced temperatures to 0.25.

Description: We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3 d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136 , 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, | E c |.

Description: We study the coil-to-globule transitions of both homopolymers and multiblock copolymers using integrated tempering sampling method, which is a newly proposed enhanced sampling method that can efficiently sample the energy space with low computational costs. For homopolymers, the coil-to-globule structure transition temperatures ( T tr ) are identified by the radius of gyration of the chain. The transition temperature shows a primary scaling dependence on the chain length ( N ) with T tr ∼ N −1/2 . For multiblock copolymers, the coil-to-globule transition can be identified as first order, depending on the block size and the difference in attractive interactions of blocks. The influence of mutating a small portion of strongly attractive blocks to weakly attractive blocks on the coil-to-globule transition is found to be related to the position of the mutation.

Description: Rotational mode specificity of the title reaction is examined using an initial state selected time-dependent wave packet method on an accurate ab initio based global potential energy surface. This penta-atomic reaction presents an ideal system to test several dynamical approximations, which might be useful for future quantum dynamics studies of polyatomic reactions, particularly with rotationally excited reactants. The first approximation involves a seven-dimensional (7D) model in which the two non-reactive N–H bonds are fixed at their equilibrium geometry. The second is the centrifugal sudden (CS) approximation within the 7D model. Finally, the J -shifting ( J S) model is tested, again with the fixed N–H bonds. The spectator-bond approximation works very well in the energy range studied, while the centrifugal sudden and J -shifting integral cross sections (ICSs) agree satisfactorily with the coupled-channel counterparts in the low collision energy range, but deviate at the high energies. The calculated integral cross sections indicate that the rotational excitation of H 2 somewhat inhibits the reaction while the rotational excitations of NH 2 have little effect. These findings are compared with the predictions of the sudden vector projection model. Finally, a simple model is proposed to predict rotational mode specificity using K -averaged reaction probabilities.

Description: We study the problem of the transformation of a given reactant species into an immiscible product species, as they flow through a chemically active porous medium. We derive the equation governing the evolution of the volume fraction of the species, in a one-dimensional macroscopic description, identify the relevant dimensionless numbers, and provide simple models for capillary pressure and relative permeabilities, which are quantities of crucial importance when tackling multiphase flows in porous media. We set the domain of validity of our models and discuss the importance of viscous coupling terms in the extended Darcy’s law. We investigate numerically the steady regime and demonstrate that the spatial transformation rate of the species along the reactor is non-monotonous, as testified by the existence of an inflection point in the volume fraction profiles. We obtain the scaling of the location of this inflection point with the dimensionless lengths of the problem. Eventually, we provide key elements for optimization of the reactor.

Description: We report on new observations of the photoassociation spectroscopy of ultracold cesium molecules using a highly sensitive detection technique and a combined analysis with all observed electronic states. The technique is achieved by directly modulating the frequency of the trapping lasers of a magneto-optical trap. New observations of the Cs 2 0 g − , 0 u + , and 1 g states at the asymptotes 6 S 1/2 + 6 P 1/2 and 6 S 1/2 + 6 P 3/2 are reported. The spectral range is extended to the red detuning of 112 cm −1 below the 6 S 1/2 + 6 P 3/2 dissociation limit. Dozens of vibrational levels of the ultracold Cs 2 0 g − , 0 u + , and 1 g states are observed for the first time. The available experimental binding energies of these states are analyzed simultaneously in a framework of the generalized LeRoy–Bernstein theory and the almost degenerate perturbation theory by Marinescu and Dalgarno [Phys. Rev. A: At., Mol., Opt. Phys. 52 , 311 (1995)]. The unique atomic-related parameter c 3 governing the dispersion forces of all the molecular states is estimated as (10.29 ± 0.05) a.u.

Description: Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic simulations is challenging, because one needs to perform a thermodynamic integration with respect to the isotope mass, along with time-consuming path integral calculations. By re-formulating the problem as a particle exchange in the ring polymer partition function, we derive new estimators giving direct access to the differential partitioning of isotopes, which can simplify the calculations by avoiding thermodynamic integration. We demonstrate the efficiency of these estimators by applying them to investigate the isotope fractionation ratios in the gas-phase Zundel cation, and in a few simple hydrocarbons.

Description: Flows of two-layer falling films are analyzed by an approximate method. Similar to other film flows, there is a non-uniqueness of steady-traveling waves as solutions of the problem. To select the wave regimes developing in two-layer films, systematic transient computations have been carried out to create a map of the attracting wave regimes which can be used to model real-life processes, for example, mass transfer of a gas between the layers or gas absorption into a two-layer film.

Description: The convective flow in a layer of volatile silicone oil with a kinematic viscosity of 0.65 cSt confined to a sealed cavity with a transverse aspect ratio of 3.2 was visualized using particle pathlines and quantified by particle-image velocimetry at dynamic Bond numbers estimated to be of order unity and laboratory Marangoni numbers as great as 3600. The effect of noncondensables (i.e., air) was studied by comparing convection in the liquid layer below a vapor space at pressures ranging from 4.8 kPa to 101 kPa, corresponding to air molar fractions ranging from 14% to 96%, respectively, and silicone-oil vapor, under otherwise identical conditions. The results for convection at 101 kPa are in qualitative agreement with previous studies, and clarify the time-dependent flow observed at high Marangoni numbers. The results show that decreasing the relative air concentration increases the critical Marangoni numbers for transition between different flow states, even though the air concentration does not appear to affect the speeds near the interface. Linear stability analysis shows that transitions are suppressed due to the latent heat generated or absorbed at the interface due to the enhancement of phase change. Furthermore, the experimental results suggest that air, even at relative concentrations as small as 14%, or partial pressures of O (10 2 Pa), has a significant effect on the vapor flow, and that the fluid in the vapor space should be modeled as a binary mixture in many cases of practical interest.

Description: We revisit the stability analysis for three classical configurations of multiple fluid layers proposed by Goldstein [“On the stability of superposed streams of fluids of different densities,” Proc. R. Soc. A. 132 , 524 (1931)], Taylor [“Effect of variation in density on the stability of superposed streams of fluid,” Proc. R. Soc. A 132 , 499 (1931)], and Holmboe [“On the behaviour of symmetric waves in stratified shear layers,” Geophys. Publ. 24 , 67 (1962)] as simple prototypes to understand stability characteristics of stratified shear flows with sharp density transitions. When such flows are confined in a finite domain, it is shown that a large shear across the layers that is often considered a source of instability plays a stabilizing role. Presented are simple analytical criteria for stability of these low Richardson number flows.

Description: This paper presents an exact solution of two-dimensional laminar flow through a finite length channel with one porous wall. It improves upon previous solutions by (1) satisfying the no-slip boundary condition at the channel dead end, (2) adding a turbulent term to the porous wall boundary condition, (3) allowing for arbitrary variable suction or injection across the porous wall, and (4) model validation against new cryogenic liquid hydrogen and oxygen experimental data. Of particular interest in the current work is the modeling of cryogenic propellant flow through a porous liquid acquisition device (LAD) screen and channel inside a propellant tank. First, a detailed review of the literature is presented for previously attempted solutions to channel flow with one porous wall. Next, the governing equations, boundary conditions, and model assumptions are used to derive the analytical flow solution and present general model results for pressure and velocity fields within the channel. Then, the model solution is compared with horizontal LAD channel flow data in liquid oxygen as well as vertical LAD channel flow data in an inverted outflow configuration in liquid hydrogen. Model results are used to update the static cryogenic bubble point pressure model with a dynamic bubble point term which factors in enhanced convection and cooling at the screen during propellant outflow. Convective heat transfer at the LAD screen during outflow is also quantified by comparing model and data. The new analytical flow solution with the dynamic bubble point model is shown to compare well with available cryogenic experimental data.

Description: Recent experiments have demonstrated that a freely localized 100 GHz microwave discharge can propagate towards the microwave source with high speed, forming a complex pattern of self-organized filaments. We present three-dimensional simulations of the formation and propagation of such patterns that reveal more information on their nature and interaction with the electromagnetic waves. The developed three-dimensional Maxwell-plasma solver permits the study of different forms of incident field polarization. Results for linear and circular polarization of the wave are presented and comparisons with recent experiments show a good overall agreement. The three dimensional simulations provide a quantitative analysis of the parameters controlling the time and length scales of the strongly non-linear plasma dynamics and could be useful for potential microwave plasma applications such as aerodynamic flow and combustion control.

Description: A new source of radiation can be created with a laser pulse of intensity ≈10 23  W/cm 2 interacting with a slightly overdense plasma. Collective effects driven by the electrostatic field significantly enhance the synchrotron radiation. They impact on the laser energy repartition leading to a specific emission but also constitute a crucial element for the intense radiation production. They allow electrons to be accelerated over a length up to 10 laser wavelengths favoring emission of an intense radiation. It is shown that charge separation field depends on the ion mass and target thickness but also on laser polarization. These phenomena are studied with an one dimensional relativistic particle-in-cell code accounting for the classical radiation reaction force.

Description: A direct method for the evaluation of the torsional spring constants of the atomic force microscope cantilevers is presented in this paper. The method uses a nanoindenter to apply forces at the long axis of the cantilever and in the certain distance from it. The torque vs torsion relation is then evaluated by the comparison of the results of the indentations experiments at different positions on the cantilever. Next, this relation is used for the precise determination of the torsional spring constant of the cantilever. The statistical analysis shows that the standard deviation of the calibration measurements is equal to approximately 1%. Furthermore, a simple method for calibration of the photodetector’s lateral response is proposed. The overall procedure of the lateral calibration constant determination has the accuracy approximately equal to 10%.

Description: Metal-organic frameworks (MOFs), a young family of functional materials, have been attracting considerable attention from the chemistry, materials science, and physics communities. In the light of their potential applications in industry and technology, the fundamental mechanical properties of MOFs, which are of critical importance for manufacturing, processing, and performance, need to be addressed and understood. It has been widely accepted that the framework topology, which describes the overall connectivity pattern of the MOF building units, is of vital importance for the mechanical properties. However, recent advances in the area of MOF mechanics reveal that chemistry plays a major role as well. From the viewpoint of materials science, a deep understanding of the influence of chemical effects on MOF mechanics is not only highly desirable for the development of novel functional materials with targeted mechanical response, but also for a better understanding of important properties such as structural flexibility and framework breathing. The present work discusses the intrinsic connection between chemical effects and the mechanical behavior of MOFs through a number of prototypical examples.

Description: The room temperature sorption properties of the biological gas nitric oxide (NO) have been investigated on the highly porous and rigid iron or chromium carboxylate based metal-organic frameworks Material Institut Lavoisier (MIL)-100(Fe or Cr) and MIL-127(Fe). In all cases, a significant amount of NO is chemisorbed at 298 K with a loading capacity that depends both on the nature of the metal cation, the structure and the presence of additional iron(II) Lewis acid sites. In a second step, the release of NO triggered by wet nitrogen gas has been studied by chemiluminescence and indicates that only a partial release of NO occurs as well as a prolonged delivery at the biological level. Finally, an in situ infrared spectroscopy study confirms not only the coordination of NO over the Lewis acid sites and the stronger binding of NO on the additional iron(II) sites, providing further insights over the partial release of NO only in the presence of water at room temperature.

Description: Organic electrochemical transistors based on the conducting polymer poly(3,4-ethylenedioxythiophene) doped with poly(styrenesulfonate) (PEDOT:PSS) are of interest for several bioelectronic applications. In this letter, we investigate the changes induced by immersion of PEDOT:PSS films, processed by spin coating from different mixtures, in water and other solvents of different polarities. We found that the film thickness decreases upon immersion in polar solvents, while the electrical conductivity remains unchanged. The decrease in film thickness is minimized via the addition of a cross-linking agent to the mixture used for the spin coating of the films.

Description: Scattering type scanning near-field optical microscopy (s-SNOM) allows sub diffraction limited spatial resolution. Interferometric homodyne detection in s-SNOM can amplify the signal and extract vibrational responses based on sample absorption. A stable reference phase is required for a high quality homodyne-detected near-field signal. This work presents the development of a phase stabilization mechanism for s-SNOM to provide stable homodyne conditions. The phase stability is found to be better than 0.05 rad for the mid infrared light source. Phase stabilization results in improved near field images and vibrational spectroscopies. Spatial inhomogeneities of the boron nitride nanotubes are measured and compared.

Description: In this paper, we combine first-principles calculations and experiments to investigate the magnetic properties of aluminum-doped TiO 2 films of rutile structure. Density-functional theory with generalized gradient approximation based calculations were carried out for three cases, where the TiO 2 lattice contains oxygen vacancies V O only, an oxygen is substituted by a fluorine atom, or a Ti is substituted by an aluminum. Magnetic moments associated with the formation of Ti 3+ ions are found in all cases but they couple differently resulting in different magnetic states. Al-doped samples prepared in our labs exhibit ferromagnetism at room temperature with a T C near 340 K. The experimental results are consistent with the first principles calculations, and the magnetism is associated with the V O defect electrons induced by the Al doping. The defect electron occupies nearby Ti sites giving rise to the Ti 3+ moments and, at the same time, has spatially extended wavefunctions assuring overlapping between neighbors.

Description: We demonstrate stable arsenic-silicon-oxide film formation during plasma doping of arsenic into non-planar silicon surfaces through investigation of the nature and stability of the ternary oxide using first principles calculations with experimental validations. It is found that arsenic can be co-mingled with silicon and oxygen, while the ternary oxide exhibits the minimum energy phase at x ≈ 0.3 in As x Si 1− x O 2−0.5 x . Our calculations also predict that the arsenic-silicon-oxide alloy may undergo separation into As-O, Si-rich As-Si-O, and Si-O phases depending on the composition ratio, consistent with experimental observations. This work highlights the importance of the solid-state chemistry for controlled plasma doping.

Description: The interlayer exchange coupling properties in synthetic antiferromagnetic (AF) structures based on Co/Ni perpendicular multilayers were investigated by varying the Ru spacer thickness ( t Ru ) and the ferromagnetic (FM) layer material at the FM/Ru interfaces. Samples of two Co layers adjacent to Ru own much stronger AF coupling field ( H AF ) and show two H AF peaks located at t Ru  = 0.47 and 1.08 nm. If the interfacial Co layers are substituted by Ni, the H AF at the 1st peak decreases much more considerably, becomes lower than the 2nd one and even disappears due to strong pinhole-induced FM coupling. Such pinhole effect makes H AF of t Ru  

Description: Several reports on the chemical termination of silicon nitride films after HF etching, an important process in the microelectronics industry, are inconsistent claiming N-H x , Si-H, or fluorine termination. An investigation combining infrared and x-ray photoelectron spectroscopies with atomic force and scanning electron microscopy imaging reveals that under some processing conditions, salt microcrystals are formed and stabilized on the surface, resulting from products of Si 3 N 4 etching. Rinsing in deionized water immediately after HF etching for at least 30 s avoids such deposition and yields a smooth surface without evidence of Si-H termination. Instead, fluorine and oxygen are found to terminate a sizeable fraction of the surface in the form of Si-F and possibly Si-OH bonds. The fluorine termination is remarkably stable in air and water vapor in ambient conditions, with clear implications on further surface chemical functionalization.

Description: A method for analyzing the electron capture process in the charge pumping (CP) sequence is proposed and demonstrated. The method monitors the electron current in the CP sequence in time domain. This time-domain measurements enable us to directly access the process of the electron capture to the interface defects, which are obscured in the conventional CP method. Using the time-domain measurements, the rise time dependence of the capture process is systematically investigated. We formulate the capture process based on the rate equation and derive an analytic form of the current due to the electron capture to the defects. Based on the formula, the experimental data are analyzed and the capture cross section is obtained. In addition, the time-domain data unveil that the electron capture process completes before the electron channel opens, or below the threshold voltage in a low frequency range of the pulse.

Description: One of the approaches for overcoming the issue of leakage current in modern metal-oxide-semiconductor devices is utilizing the high dielectric constants of lanthanide based oxides. We investigated the effect of carbon doping directly into Gd 2 O 3 layers on the performance of such devices. It was found that the amount of carbon introduced into the dielectric is above the solubility limit; carbon atoms enrich the oxide-semiconductor interface and cause a significant shift in the flat band voltage of the stack. Although the carbon atoms slightly degrade this interface, this method has a potential for tuning the flat band voltage of such structures.

Description: Electron spin resonance (ESR) studies were carried out on the higher-Miller index (211)Si/SiO 2 interface thermally grown in the temperature range T ox  = 400–1066 °C to assess interface quality in terms of inherently incorporated point defects. This reveals the presence predominantly of two species of a P b -type interface defect (interfacial Si dangling bond), which, based on pertinent ESR parameters, is typified as P b0 (211) variant, close to the P b0 center observed in standard (100)Si/SiO 2 —known as utmost detrimental interface trap. T ox  ≳ 750 °C is required to minimize the P b0 (211) defect density (∼4.2 × 10 12  cm −2 ; optimized interface). The data clearly reflect the non-elemental nature of the (211)Si face as an average of (100) and (111) surfaces. It is found that in oxidizing (211)Si at T ox  ≳ 750 °C, the optimum Si/SiO 2 interface quality is retained for the two constituent low-index (100) and (111) faces separately, indicating firm anticipating power for higher-index Si/SiO 2 interfaces in general. It implies that, as a whole, the quality of a thermal higher-index Si/SiO 2 interface can never surmount that of the low-index (100)Si/SiO 2 structure.

Description: The ability to tune the degree of L2 1 order is of utmost importance for the magneto-mechanical properties of Ni-Mn-based Heusler alloys, e.g., the appearance of a martensitic phase in the Ni 2 MnAl system. Here, differential scanning calorimetry is established as a convenient tool for determining the state of order by way of its effect on the magnetic transition temperature, and it is used for studying the low-temperature ordering kinetics in Ni 2 MnAl. A significant acceleration of ordering kinetics due to excess vacancies retained after high-temperature quenching is demonstrated. Using this effect, equilibrium of order could be attained at temperatures as low as 623 K, where ordering under equilibrium vacancy concentration would take unpractically long.

Description: We present a complementary THz metasurface realised with Niobium thin film which displays a quality factor Q = 54 and a fully switchable behaviour as a function of the temperature. The switching behaviour and the high quality factor are due to a careful design of the metasurface aimed at maximising the ohmic losses when the Nb is above the critical temperature and minimising the radiative coupling. The superconductor allows the operation of the cavity with high Q and the use of inductive elements with a high aspect ratio. Comparison with three dimensional finite element simulations highlights the crucial role of the inductive elements and of the kinetic inductance of the Cooper pairs in achieving the high quality factor and the high field enhancement.

Description: We present a molecular dynamics study of grain boundary (GB) resistance to dislocation-mediated slip transfer and phonon-mediated heat transfer in nanocrystalline silicon bicrystal. Three most stable ⟨110⟩ tilt GBs in silicon are investigated. Under mechanical loading, the nucleation and growth of hexagonal-shaped shuffle dislocation loops are reproduced. The resistances of different GBs to slip transfer are quantified through their constitutive responses. Results show that the Σ3 coherent twin boundary (CTB) in silicon exhibits significantly higher resistance to dislocation motion than the Σ9 GB in glide symmetry and the Σ19 GB in mirror symmetry. The distinct GB strengths are explained by the atomistic details of the dislocation-GB interaction. Under thermal loading, based on a thermostat-induced heat pulse model, the resistances of the GBs to transient heat conduction in ballistic-diffusive regime are characterized. In contrast to the trend found in the dislocation-GB interaction in bicrystal models with different GBs, the resistances of the same three GBs to heat transfer are strikingly different. The strongest dislocation barrier Σ3 CTB is almost transparent to heat conduction, while the dislocation-permeable Σ9 and Σ19 GBs exhibit larger resistance to heat transfer. In addition, simulation results suggest that the GB thermal resistance not only depends on the GB energy but also on the detailed atomic structure along the GBs.

Description: Si doped (In,Ga)N nanowires (In content up to 0.4) are grown on Si(111) substrates by plasma-assisted molecular beam epitaxy. By increasing the Si doping level, coalescence between nanowires is reduced and a more uniform morphology is obtained. The Raman spectra from highly doped samples show a characteristic broad band in the optical phonon frequency range, which became more prominent at higher doping levels. This Raman band can be explained by plasmon-phonon scattering from a free electron gas with strong wave-vector nonconservation, providing evidence for successful n-type doping. The measured plasmon-phonon modes are explained by lineshape simulations taking into account the simultaneous contribution of both the charge-density fluctuation and the impurity induced Fröhlich scattering mechanisms. The according lineshape analysis allows for an estimate of the carrier concentration.

Description: The electrical conductivity of room temperature ionic liquid (IL) is investigated with molecular dynamics simulation. A trajectory of 1  μ s in total is analyzed for the ionic liquid [C 4 mim][NTf 2 ] (1- n -butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and the anion is also called TFSI or TFSA), and the ion motions are examined in direct connection to the conductivity within the framework formulated previously [K.-M. Tu, R. Ishizuka, and N. Matubayasi, J. Chem. Phys. 141 , 044126 (2014)]. As a transport coefficient, the computed electrical conductivity is in fair agreement with the experiment. The conductivity is then decomposed into the autocorrelation term of Nernst-Einstein form and the cross-correlation term describing the two-body motions of ions, and the cross-correlation term is further decomposed spatially to incorporate the structural insights on ion configurations into the dynamic picture. It is observed that the ion-pair contribution to the conductivity is not spatially localized and extends beyond the first coordination shell. The extent of localization of the cross-correlation effect in the conductivity is in correspondence to that of the spatial correlation represented by radial distribution function, which persists over nanometer scale.

Description: We present a new simulation scheme which allows an efficient sampling of reconfigurable supramolecular structures made of polymeric constructs functionalized by reactive binding sites. The algorithm is based on the configurational bias scheme of Siepmann and Frenkel and is powered by the possibility of changing the topology of the supramolecular network by a non-local Monte Carlo algorithm. Such a plan is accomplished by a multi-scale modelling that merges coarse-grained simulations, describing the typical polymer conformations, with experimental results accounting for free energy terms involved in the reactions of the active sites. We test the new algorithm for a system of DNA coated colloids for which we compute the hybridisation free energy cost associated to the binding of tethered single stranded DNAs terminated by short sequences of complementary nucleotides. In order to demonstrate the versatility of our method, we also consider polymers functionalized by receptors that bind a surface decorated by ligands. In particular, we compute the density of states of adsorbed polymers as a function of the number of ligand–receptor complexes formed. Such a quantity can be used to study the conformational properties of adsorbed polymers useful when engineering adsorption with tailored properties. We successfully compare the results with the predictions of a mean field theory. We believe that the proposed method will be a useful tool to investigate supramolecular structures resulting from direct interactions between functionalized polymers for which efficient numerical methodologies of investigation are still lacking.

Description: The dependence on volume fraction φ of the Flory-Huggins interaction parameter χ wp φ describing the free energy of mixing of polymers in water is obtained by exploiting the connection of χ wp φ to the chemical potential of the water, for which quasi-chemical theory is satisfactory. We test this theoretical approach with simulation data for aqueous solutions of capped PEO (polyethylene oxide) oligomers. For CH 3 (CH 2 –O–CH 2 ) m CH 3 ( m = 11), χ wp φ depends strongly on φ , consistent with experiment. These results identify coexisting water-rich and water-poor solutions at T = 300 K and p = 1 atm. Direct observation of the coexistence of these two solutions on simulation time scales supports that prediction for the system studied. This approach directly provides the osmotic pressures. The osmotic second virial coefficient for these chains is positive, reflecting repulsive interactions between the chains in the water, a good solvent for these chains.

Description: We investigate the non-linear equilibration of a two-layer quasi-geostrophic flow in a channel with an initial eastward baroclinically unstable jet in the upper layer, paying particular attention to the role of bottom friction. In the limit of low bottom friction, classical theory of geostrophic turbulence predicts an inverse cascade of kinetic energy in the horizontal with condensation at the domain scale and barotropization in the vertical. By contrast, in the limit of large bottom friction, the flow is dominated by ribbons of high kinetic energy in the upper layer. These ribbons correspond to meandering jets separating regions of homogenized potential vorticity. We interpret these results by taking advantage of the peculiar conservation laws satisfied by this system: the dynamics can be recast in such a way that the initial eastward jet in the upper layer appears as an initial source of potential vorticity levels in the upper layer. The initial baroclinic instability leads to a turbulent flow that stirs this potential vorticity field while conserving the global distribution of potential vorticity levels. Statistical mechanical theory of the 1 1 2 layer quasi-geostrophic model predicts the formation of two regions of homogenized potential vorticity separated by a minimal interface. We explain that cascade phenomenology leads to the same result. We then show that the dynamics of the ribbons results from a competition between a tendency to reach the equilibrium state and baroclinic instability that induces meanders of the interface. These meanders intermittently break and induce potential vorticity mixing, but the interface remains sharp throughout the flow evolution. We show that for some parameter regimes, the ribbons act as a mixing barrier which prevents relaxation toward equilibrium, favouring the emergence of multiple zonal (eastward) jets.

Description: Channel flow DNS (Direct Numerical Simulation) at friction Reynolds number 180 and with passive scalars of Prandtl numbers 1 and 0.01 was performed in various computational domains. The “normal” size domain was ∼2300 wall units long and ∼750 wall units wide; size taken from the similar DNS of Moser et al. The “large” computational domain, which is supposed to be sufficient to describe the largest structures of the turbulent flows was 3 times longer and 3 times wider than the “normal” domain. The “very large” domain was 6 times longer and 6 times wider than the “normal” domain. All simulations were performed with the same spatial and temporal resolution. Comparison of the standard and large computational domains shows the velocity field statistics (mean velocity, root-mean-square (RMS) fluctuations, and turbulent Reynolds stresses) that are within 1%-2%. Similar agreement is observed for Pr = 1 temperature fields and can be observed also for the mean temperature profiles at Pr = 0.01. These differences can be attributed to the statistical uncertainties of the DNS. However, second-order moments, i.e., RMS temperature fluctuations of standard and large computational domains at Pr = 0.01 show significant differences of up to 20%. Stronger temperature fluctuations in the “large” and “very large” domains confirm the existence of the large-scale structures. Their influence is more or less invisible in the main velocity field statistics or in the statistics of the temperature fields at Prandtl numbers around 1. However, these structures play visible role in the temperature fluctuations at low Prandtl number, where high temperature diffusivity effectively smears the small-scale structures in the thermal field and enhances the relative contribution of large-scales. These large thermal structures represent some kind of an echo of the large scale velocity structures: the highest temperature-velocity correlations are not observed between the instantaneous temperatures and instantaneous streamwise velocities, but between the instantaneous temperatures and velocities averaged over certain time interval.

Description: Motivated by the use of electrostatic assist to improve liquid transfer in gravure printing, we use theory and experiment to understand how electric fields deform thin liquid films near surfaces with cavity-like topographical features. Lubrication theory is used to describe the film dynamics, and both perfect and leaky dielectric materials are considered. For sinusoidal cavities, we apply asymptotic methods to obtain analytical results that relate the film deformation to the other problem parameters. For trapezoidal-like cavities, we numerically solve evolution equations to study the influence of steep topographical features and the spacing between cavities. Results from flow visualization experiments are in qualitative agreement with the theoretical predictions. In addition to being relevant to printing processes, the model problems we consider are also of fundamental interest in and represent novel contributions to the areas of electrohydrodynamics and thin-liquid-film flows.

Description: The linear conversion from the slow wave to the fast wave in the lower hybrid range of frequencies is analyzed numerically by using the set of field equations describing waves in a cold plane-stratified plasma. The equations are solved as a two-point boundary value problem, where the polarizations of each mode are set consistently in the boundary conditions. The scattering coefficients and the field patterns are obtained for various density profiles. It is shown that, for large density scale length, the results agree well with the traditional cognitions. In contrast, the reflected component and the probable transmitted-converted component from the conversion region, which are neglected in the usual calculations, become significant when the scale length is smaller than the wavelength of the mode. The inclusion of these new components will improve the accuracy of the simulated propagation and deposition for the injected rf power when the conversion process is involved within a sharp-varying density profile. Meanwhile, the accessibility of the incident slow wave for the low frequency case is also affected by the scale length of the density profile.

Description: Global gyrokinetic particle simulation of resistive tearing modes has been developed and verified in the gyrokinetic toroidal code (GTC). GTC linear simulations in the fluid limit of the kink-tearing and resistive tearing modes in the cylindrical geometry agree well with the resistive magnetohydrodynamic eigenvalue and initial value codes. Ion kinetic effects are found to reduce the radial width of the tearing modes. GTC simulations of the resistive tearing modes in the toroidal geometry find that the toroidicity reduces the growth rates.

Description: The gyrokinetic toroidal code (GTC) capability has been extended for simulating internal kink instability with kinetic effects in toroidal geometry. The global simulation domain covers the magnetic axis, which is necessary for simulating current-driven instabilities. GTC simulation in the fluid limit of the kink modes in cylindrical geometry is verified by benchmarking with a magnetohydrodynamic eigenvalue code. Gyrokinetic simulations of the kink modes in the toroidal geometry find that ion kinetic effects significantly reduce the growth rate even when the banana orbit width is much smaller than the radial width of the perturbed current layer at the mode rational surface.

Description: Ion acoustic shock structures in magnetized homogeneous dissipative Lorentzian plasma under the effects of Coriolis force are investigated. The dissipation in the plasma system is introduced via dynamic viscosity of inertial ions. The electrons are following the kappa distribution function. Korteweg-de Vries Burger (KdVB) equation is derived by using reductive perturbation technique. It is shown that spectral index, magnetic field, kinematic viscosity of ions, rotational frequency, and effective frequency have significant impact on the propagation characteristic of ion acoustic shocks in such plasma system. The numerical solution of KdVB equation is also discussed and transition from oscillatory profile to monotonic shock for different plasma parameters is investigated.

Description: It is explained in which way the ternary symmetric horseshoe can be obtained along a development scenario starting with a binary horseshoe. We explain the case of a complete ternary horseshoe in all detail and then give briefly some further incomplete cases. The key idea is to start with a three degrees of freedom system with a rotational symmetry, reduce the system with the help of the conserved angular momentum to one with two degrees of freedom where the value of the conserved angular momentum acts as a parameter and then let its value go to zero.

Description: We study the coil-to-globule transitions of both homopolymers and multiblock copolymers using integrated tempering sampling method, which is a newly proposed enhanced sampling method that can efficiently sample the energy space with low computational costs. For homopolymers, the coil-to-globule structure transition temperatures ( T tr ) are identified by the radius of gyration of the chain. The transition temperature shows a primary scaling dependence on the chain length ( N ) with T tr ∼ N −1/2 . For multiblock copolymers, the coil-to-globule transition can be identified as first order, depending on the block size and the difference in attractive interactions of blocks. The influence of mutating a small portion of strongly attractive blocks to weakly attractive blocks on the coil-to-globule transition is found to be related to the position of the mutation.

Description: We investigated the viscoelastic response of model interphase chromosomes by tracking the three-dimensional motion of hundreds of dispersed Brownian particles of sizes ranging from the thickness of the chromatin fiber up to slightly above the mesh size of the chromatin solution. In agreement with previous computational studies on polymer solutions and melts, we found that the large-time behaviour of the diffusion coefficient and the experienced viscosity of moving particles as functions of particle size deviate from the traditional Stokes-Einstein relation and agree with a recent scaling theory of diffusion of non-sticky particles in polymer solutions. Interestingly, we found that at short times large particles are temporarily “caged” by chromatin spatial constraints, which thus form effective domains whose sizes match remarkably well with recent experimental results for micro-tracers inside interphase nuclei. Finally, by employing a known mathematical relation between the time mean-square displacement of tracked particles and the complex shear modulus of the surrounding solution, we calculated the elastic and viscous moduli of interphase chromosomes.

Description: We report on the thermoelectric properties of the higher manganese silicide MnSi 1.75 synthesized by means of a one-step non-equilibrium method. The ultrahigh cooling rate generated from the melt-spin technique is found to be effective in reducing second phases, which are inevitable during the traditional solid state diffusion processes. Aside from being detrimental to thermoelectric properties, second phases skew the revealing of the intrinsic properties of this class of materials, for example, the optimal level of carrier concentration. With this melt-spin sample, we are able to formulate a simple model based on a single parabolic band that can well describe the carrier concentration dependence of the Seebeck coefficient and power factor of the data reported in the literature. An optimal carrier concentration around 5 × 10 20  cm −3 at 300 K is predicted according to this model. The phase-pure melt-spin sample shows the largest power factor at high temperature, resulting in the highest zT value among the three samples in this paper.

Description: Zn 1−x Yb x O (0 ≤ x ≤ 0.02) thin films have been prepared by inductively coupled plasma enhanced physical vapor deposition method. All the Yb-doped ZnO thin films show room-temperature ferromagnetism. The correlation between oxygen vacancy and magnetism in Yb-doped ZnO thin films is studied. It is found that Yb irons initially substitute for Zn sites when x ≤ 0.01 and then enter the interstitial sites of ZnO with increasing Yb concentration of x 〉 0.01. The ferromagnetism is induced by the coexistence of oxygen vacancy and Yb point defects. A strong correlation between oxygen vacancy and saturation magnetization is observed.

Description: Nondiffusive heat transfer has attracted intensive research interests in last 50 years because of its importance in fundamental physics and engineering applications. It has unique features that cannot be described by the Fourier law. However, current studies of nondiffusive heat transfer still focus on studying the effective thermal conductivity within the framework of the Fourier law due to a lack of a well-accepted replacement. Here, we show that nondiffusive heat conduction can be characterized by two inherent material properties: a diffusive thermal conductivity and a ballistic transport length. We also present a two-parameter heat conduction model and demonstrate its validity in different hotspot-size-dependent heat transfer experiments. This model not only offers new insights of nondiffusive heat conduction but also opens up new avenues for the studies of nondiffusive heat transfer outside the framework of the Fourier law.

Description: The luminescence spectra of non-stoichiometric zirconium oxide film series with different oxygen vacancies' concentrations show the blue photoluminescence band centered near a 2.7 eV peak. There is a broad band at 5.2 eV in the luminescence excitation spectrum for blue emission. The ab-initio quantum-chemical calculation gives a peak in the optical absorption at 5.1 eV for the oxygen vacancy in cubic ZrO 2 . It was concluded that the 2.7 eV blue luminescence excited near 5.2 eV in a zirconium oxide film is associated with the oxygen vacancy.

Description: The problem of conduction electron scattering by inhomogeneous crystal lattice strains is addressed using a tight-binding formalism and the differential geometric treatment of deformations in solids. In this approach, the relative positions of neighboring atoms in a strained lattice are naturally taken into account, even in the presence of crystal dislocations, resulting in a fully covariant Schrödinger equation in the continuum limit. Unlike previous work, the developed formalism is applicable to cases involving purely elastic strains as well as discrete and continuous distributions of dislocations—in the latter two cases, it clearly demarcates the effects of the dislocation strain field and core. It also differentiates between elastic and plastic strain contributions, respectively. The electrical resistivity due to the strain field of edge dislocations is then evaluated and the resulting numerical estimate for Cu shows good agreement with reported experimental values. This indicates that the electrical resistivity of edge dislocations in metals is not entirely due to the core, contrary to current models. Application to the study of strain effects in constrained quantum systems is also discussed.

Description: A novel method has been optimized so that adhesion layers are no longer needed to reliably deposit patterned gold structures on amorphous substrates. Using this technique allows for the fabrication of amorphous oxide templates known as micro-crucibles, which confine a vapor–liquid–solid (VLS) catalyst of nominally pure gold to a specific geometry. Within these confined templates of amorphous materials, faceted silicon crystals have been grown laterally. The novel deposition technique, which enables the nominally pure gold catalyst, involves the undercutting of an initial chromium adhesion layer. Using electron backscatter diffraction it was found that silicon nucleated in these micro-crucibles were 30% single crystals, 45% potentially twinned crystals and 25% polycrystals for the experimental conditions used. Single, potentially twinned, and polycrystals all had an aversion to growth with the {1 0 0} surface parallel to the amorphous substrate. Closer analysis of grain boundaries of potentially twinned and polycrystalline samples revealed that the overwhelming majority of them were of the 60° Σ3 coherent twin boundary type. The large amount of coherent twin boundaries present in the grown, two-dimensional silicon crystals suggest that lateral VLS growth occurs very close to thermodynamic equilibrium. It is suggested that free energy fluctuations during growth or cooling, and impurities were the causes for this twinning.

Description: The systematic studies of the harmonic generation of ultrashort laser pulses in the 5-mm-long Zn and Mn plasmas (i.e., application of nanosecond, picosecond, and femtosecond pulses for ablation, comparison of harmonic generation from atomic, ionic, and cluster-contained species of plasma, variation of plasma length, two-color pump of plasmas, etc.) are presented. The conversion efficiency of the 11th–19th harmonics generated in the Zn plasma was ∼5 × 10 −5 . The role of the ionic resonances of Zn near the 9th and 10th harmonics on the enhancement of harmonics is discussed. The enhancement of harmonics was also analyzed using the two-color pump of extended plasmas, which showed similar intensities of the odd and even harmonics along the whole range of generation. The harmonics up to the 107th order were demonstrated in the case of manganese plasma. The comparison of harmonic generation in the 5-mm-long and commonly used short (≤0.5 mm) plasma plumes showed the advanced properties of extended media.

Description: A nanopore based detection methodology was proposed and investigated for the detection of Nicotine. This technique uses a Single Molecular Transistor working as a nanopore operational in the Coulomb Blockade regime. When the Nicotine molecule is pulled through the nanopore area surrounded by the Source(S), Drain (D), and Gate electrodes, the charge stability diagram can detect the presence of the molecule and is unique for a specific molecular structure. Due to the weak coupling between the different electrodes which is set by the nanopore size, the molecular energy states stay almost unaffected by the electrostatic environment that can be realised from the charge stability diagram. Identification of different orientation and position of the Nicotine molecule within the nanopore area can be made from specific regions of overlap between different charge states on the stability diagram that could be used as an electronic fingerprint for detection. This method could be advantageous and useful to detect the presence of Nicotine in smoke which is usually performed using chemical chromatography techniques.

Description: In-plane c -axis oriented Ba-hexaferrite (BaM) thin films were prepared on a -plane ( 11 2 ¯ 0 ) sapphire (Al 2 O 3 ) substrates by DC magnetron sputtering followed by ex-situ annealing. The DC magnetron sputtering was demonstrated to have obvious advantages over the traditionally used RF magnetron sputtering in sputtering rate and operation simplicity. The sputtering power had a remarkable influence on the Ba/Fe ratio, the hematite secondary phase, and the grain morphology of the as-prepared BaM films. Under 80 W of sputtering power, in-plane c -axis highly oriented BaM films were obtained. These films had strong magnetic anisotropy with high hysteresis loop squareness (M r /M s of 0.96) along the in-plane easy axis and low M r /M s of 0.03 along the in-plane hard axis. X-ray diffraction patterns and pole figures revealed that the oriented BaM films grew via an epitaxy-like growth process with the crystallographic relationship BaM ( 10 1 ¯ 0 ) // α -Fe 2 O 3 ( 11 2 ¯ 0 ) //Al 2 O 3 ( 11 2 ¯ 0 ) .

Description: A modified emitter, of stacked two layer structure, was investigated for high-efficiency amorphous/crystalline silicon heterojunction (HJ) solar cells. Surface area of the cells was 181.5 cm 2 . The emitter was designed to achieve a high open circuit voltage ( V oc ) and fill factor (FF). When doping of the emitter layer was increased, it was observed that the silicon dihydride related structural defects within the films increased, and the V oc of the HJ cell decreased. On the other hand, while the doping concentration of the emitter was reduced the FF of the cell reduced. Therefore, a combination of a high conductivity and low defects of a single emitter layer appears difficult to obtain, yet becomes necessary to improve the cell performance. So, we investigated a stacked-emitter with low-doped/high-doped double layer structure. A low-doped emitter with reduced defect density was deposited over the intrinsic hydrogenated amorphous silicon passivation layer, while the high-doped emitter with high conductivity was deposited over the low-doped emitter. The effects of doping and defect density of the emitter, on the device performance, were elucidated by using computer simulation and an optimized device structure was formulated. The simulation was performed with the help of Automat for the Simulation of Heterostructures simulation software. Finally, based on the simulation results, amorphous/crystalline heterojunction silicon solar cells were optimized by reducing density of defect states in the stacked-emitter structure and we obtained 725 mV, 77.41%, and 19.0% as the open-circuit voltage, fill factor, and photo-voltaic conversion efficiency of the device, respectively.

Description: We discuss the design, fabrication, and testing of prototype horn-coupled, lumped-element kinetic inductance detectors (LEKIDs) designed for cosmic microwave background studies. The LEKIDs are made from a thin aluminum film deposited on a silicon wafer and patterned using standard photolithographic techniques at STAR Cryoelectronics, a commercial device foundry. We fabricated 20-element arrays, optimized for a spectral band centered on 150 GHz, to test the sensitivity and yield of the devices as well as the multiplexing scheme. We characterized the detectors in two configurations. First, the detectors were tested in a dark environment with the horn apertures covered, and second, the horn apertures were pointed towards a beam-filling cryogenic blackbody load. These tests show that the multiplexing scheme is robust and scalable, the yield across multiple LEKID arrays is 91%, and the measured noise-equivalent temperatures for a 4 K optical load are in the range 26 ± 6 μ K s .

Description: For multilayered materials, reflectivity depends on the complex dielectric function of all the constituent layers, and a detailed analysis is required to separate them. Furthermore, for some cases, new quantum states can occur at the interface which may change the optical properties of the material. In this paper, we discuss various aspects of such analysis, and present a self-consistent iteration procedure, a versatile method to extract and separate the complex dielectric function of each individual layer of a multilayered system. As a case study, we apply this method to LaAlO 3 /SrTiO 3 heterostructure in which we are able to separate the effects of the interface from the LaAlO 3 film and the SrTiO 3 substrate. Our method can be applied to other complex multilayered systems with various numbers of layers.

Description: This paper introduces a new method for measuring the thermal diffusivity and thermal conductivity of individual micro/nano wires using Raman spectroscopy. This method uses a focused short pulsed laser and a continuous-wave laser in a Raman spectroscopy system as the local heater, Raman signal excitation source, and temperature sensor. Unsteady and steady thermal conduction models are used to get two independent equations for the thermal diffusivity (α) and laser absorptivity (η). This new method is verified by comparing experimental results for graphite carbon fiber with measurement using the 3ω method. The method was then used to measure the temperature dependent thermal diffusivity and thermal conductivity of individual carbon nanotubes.

Description: We present a method based on steady state photoluminescence (PL) imaging and modelling of the PL intensity profile across a grain boundary (GB) using 2D finite element analysis, to quantify the recombination strength of a GB in terms of the effective surface recombination velocity ( S e f f ) . This quantity is a more meaningful and absolute measure of the recombination activity of a GB compared to the commonly used signal contrast, which can strongly depend on other sample parameters, such as the intra-grain bulk lifetime. The method also allows the injection dependence of the S e f f of a given GB to be explicitly determined. The method is particularly useful for studying the responses of GBs to different cell processing steps, such as phosphorus gettering and hydrogenation. The method is demonstrated on double-side passivated multicrystalline wafers, both before and after gettering, and single-side passivated wafers with a strongly non-uniform carrier density profile depth-wise. Good agreement is found between the measured PL profile and the simulated PL profile for both cases. We demonstrate that single-side passivated wafers allow more recombination active grain boundaries to be analysed with less unwanted influence from nearby features. The sensitivity limits and other practical constraints of the method are also discussed.

Description: 350 nm-thick Perovskite PbZr 0.54 Ti 0.46 O 3 (PZT) thin films were deposited on Al 2 O 3 substrates by sputtering with and without an additional 10-nm-thick TiO x buffer layer. X-ray diffraction patterns showed that in presence of TiO x buffer layer, PZT film was highly oriented along the (111) direction film, whereas the unbuffered, counterpart was polycrystalline. A full wave electromagnetic analysis using a vector finite element method was performed to determine the tunability and the complex permittivity up to 67 GHz. A comparison between the electromagnetic analysis and Cole-Cole relaxation model was proposed. Through an original study of the relaxation time as a function of the electric field, values, such as 2 ps and 0.6 ps, were estimated for E DC  = 0 kV/cm and 235 kV/cm, respectively, and in both cases (111)-PZT and polycrystalline-PZT. The distribution of relaxation times is found to be larger for (111)-PZT film, which is probably related to the film microstructure.

Description: By using the stripline Microwave Vector–Network Analyser Ferromagnetic Resonance and Time Domain spectroscopy techniques, we study a strong coupling regime of magnons to microwave photons in the planar geometry of a lithographically formed split-ring resonator (SRR) loaded by a single-crystal epitaxial yttrium–iron–garnet (YIG) film. Strong anti-crossing of the photon modes of SRR and of the magnon modes of the YIG film is observed in the applied-magnetic-field resolved measurements. The coupling strength extracted from the experimental data reaches 9% at 3 GHz. Theoretically, we propose an equivalent circuit model of the SRR loaded by a magnetic film. This model follows from the results of our numerical simulations of the microwave field structure of the SRR and of the magnetisation dynamics in the YIG film driven by the microwave currents in the SRR. The results obtained with the equivalent-circuit model are in good agreement with the experiment. This model provides a simple physical explanation of the process of mode anti-crossing. Our findings are important for future applications in microwave quantum photonic devices as well as in nonlinear and magnetically tuneable metamaterials exploiting the strong coupling of magnons to microwave photons.

Description: We report a theoretical microscopic model to discuss the barocaloric and magnetocaloric effects in the Gd 5 Si 2 Ge 2 compound based on the recent experimental data by Yuce et al. [Appl. Phys. Lett. 101 , 071906 (2012)]. For this purpose, our model Hamiltonian includes three interactions: Zeeman, magnetoelastic, and exchange interactions, considering the magnetic field dependence of phonons entropy. Using this model, the combined magnetocaloric and barocaloric effects were calculated in Gd 5 Si 2 Ge 2 compound showing satisfactory agreement with the experimental data. Besides, a high entropy change was predicted for simultaneous changes in the applied magnetic field and pressure (the combined magnetocaloric and barocaloric effects).

Description: Realizing an optimal Schottky interface of graphene on Si is challenging, as the electrical transport strongly depends on the graphene quality and the fabrication processes. Such interfaces are of increasing research interest for integration in diverse electronic devices as they are thermally and chemically stable in all environments, unlike standard metal/semiconductor interfaces. We fabricate such interfaces with n-type Si at ambient conditions and find their electrical characteristics to be highly rectifying, with minimal reverse leakage current (

Description: Epitaxial oxide heterostructures are of fundamental interest in a number of problems ranging from oxide electronics to model catalysts. The epitaxial CoO/SrTiO 3 (001) heterostructure on Si(001) has been recently studied as a model oxide catalyst for water splitting under visible light irradiation (Ngo et al. , J. Appl. Phys. 114 , 084901 (2013)). We use density functional theory to investigate the valence band offset at the CoO/SrTiO 3 (001) interface. We examine the mechanism of charge transfer and dielectric screening at the interface and demonstrate that charge transfer is mediated by the metal-induced gap states in SrTiO 3 , while the dielectric screening at the interface is largely governed by the ionic polarization of under-coordinated oxygen. Based on this finding, we argue that strain relaxation in CoO plays a critical role in determining the band offset. We find that the offsets of 1.36–1.10 eV, calculated in the Schottky-limit are in excellent agreement with the experimental value of 1.20 eV. In addition, we investigate the effect of the Hubbard correction, applied on the Co 3 d states, on the dipole layer and potential shift at the interface.

Description: We present a theory of the phonon-drag Seebeck coefficient in nondegenerate semiconductors, and apply it to silicon for temperatures 30 

Description: In this contribution, we investigate the effect of post-deposition treatments on finished non-encapsulated thin-film microcrystalline silicon solar cells and show that annealing in vacuum leads to improved electrical properties of the solar cells, particularly for cells deposited on rough superstrates. Our results suggest that both curing of intrinsic defects in the silicon, which can appear during the deposition of the ZnO back electrode, as well as an improvement of the ZnO back-electrode conductivity itself, occur during an annealing in vacuum, leading to large improvements of the open-circuit voltage and fill factor values. An improvement of the porous zones in the absorber layer, as induced by rough superstrates, is also observed by Fourier-transform photocurrent spectroscopy, implying that these porous zones cannot be considered as being purely bi-dimensional, but have a spatial extension within the absorber layer.

Description: The reversion of the Born-Neumann series of the Lippmann-Schwinger equation is one of the standard ways to solve the inverse acoustic scattering problem. One limitation of the current inversion methods based on the reversion of the Born-Neumann series is that the velocity potential should have compact support. However, this assumption cannot be satisfied in certain cases, especially in seismic inversion. Based on the idea of distorted wave scattering, we explore an inverse scattering method for velocity potentials without compact support. The strategy is to decompose the actual medium as a known single interface reference medium, which has the same asymptotic form as the actual medium and a perturbative scattering potential with compact support. After introducing the method to calculate the Green’s function for the known reference potential, the inverse scattering series and Volterra inverse scattering series are derived for the perturbative potential. Analytical and numerical examples demonstrate the feasibility and effectiveness of this method. Besides, to ensure stability of the numerical computation, the Lanczos averaging method is employed as a filter to reduce the Gibbs oscillations for the truncated discrete inverse Fourier transform of each order. Our method provides a rigorous mathematical framework for inverse acoustic scattering with a non-compact support velocity potential.

Description: A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al. , “Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth,” Nano Lett. 14 , 3661–3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.

Description: We apply an optical dual-beam approach to a metal-ion doped hybrid material to achieve nanofeatures beyond the optical diffraction limit. By spatially inhibiting the photoreduction and the photopolymerization, we realize a nano-line, consisting of polymer matrix and in-situ generated gold nanoparticles, with a lateral size of sub 100 nm, corresponding to a factor of 7 improvement compared to the diffraction limit. With the existence of gold nanoparticles, a plasmon enhanced super-resolution fabrication mechanism in the hybrid material is observed, which benefits in a further reduction in size of the fabricated feature. The demonstrated nanofeature in hybrid materials paves the way for realizing functional nanostructures.

Description: We study a system in which granular matter, flowing down an inclined chute with periodic boundary conditions, organizes itself in a train of roll waves of varying size. Since large waves travel faster than small ones, the waves merge, and their number gradually diminishes. This coarsening process , however, does not generally proceed to the ultimate one-wave state: Numerical simulations of the dynamical equations (being the granular analogue of the shallow water equations) reveal that the process is arrested at some intermediate stage. This is confirmed by a theoretical analysis, in which we show that the roll waves cannot grow beyond a certain limiting size (which is fully determined by the system parameters), meaning that on long chutes the material necessarily remains distributed over more waves. We determine the average lifetime τ N of the successive N -wave states, from the initial state with typically N = 50 waves (depending on the length of the periodic domain) down to the final state consisting of only a handful of waves ( N = N arr ). At the latter value of N , the lifetime τ N goes to infinity. At this point the roll waves all have become equal in size and are traveling with the same speed. Our theoretical predictions for the successive lifetimes τ N and the value for N arr show good agreement with the numerical observations.

Description: Analytical linear electrostatic waves in a magnetized three-component electron-positron-ion plasma are studied in the low-frequency limit. By using the continuity and momentum equations with Poisson's equation, the dispersion relation for the electron-positron-ion plasma consisting of cool ions, and hot Boltzmann electrons and positrons is derived. In the linear regime, the propagation of two possible modes and their evolution are studied. In the cases of parallel and perpendicular propagation, it is shown that these two possible modes are always stable. The present investigation contributes to nonlinear propagation of electrostatic waves in space and the laboratory.

Description: A novel, compact, and multichannel nonreciprocal absorber through a wave tunneling mechanism in epsilon-negative and matching metamaterials is theoretically proposed. Nonreciprocal absorption properties are acquired via the coupling together of evanescent and propagating waves in an asymmetric configuration, constituted of nonlinear plasma alternated with matching metamaterial. The absorption channel number can be adjusted by changing the periodic number. Due to the positive feedback between nonlinear permittivity of plasma and the inner electric field, bistable absorption and reflection are achieved. Moreover, compared with some truncated photonic crystal or multilayered designs proposed before, our design is more compact and independent of incident angle or polarization. This kind of multilayer structure offers additional opportunities to design novel omnidirectional electromagnetic wave absorbers.

Description: The nonplanar amplitude modulation of dust acoustic (DA) envelope solitary waves in a strongly coupled dusty plasma (SCDP) has been investigated. By using a reductive perturbation technique, a modified nonlinear Schrödinger equation (NLSE) including the effects of geometry, polarization, and ion superthermality is derived. The modulational instability (MI) of the nonlinear DA wave envelopes is investigated in both planar and nonplanar geometries. There are two stable regions for the DA wave propagation strongly affected by polarization and ion superthermality. Moreover, it is found that the nonlinear DA waves in spherical geometry are the more structurally stable. The larger growth rate of the nonlinear DA MI is observed in the cylindrical geometry. The salient characteristics of the MI in the nonplanar geometries cannot be found in the planar one. The DA wave propagation and the NLSE solutions are investigated both analytically and numerically.

Description: The electron dynamics in a coaxial magnetic wiggler are analyzed numerically and studied in particle-in-cell (PIC) simulation. Electrons wiggle in angular direction to coherently generate a TE 01 mode, and the results are consistent with each other. The trajectory of the electron in 3-D space and the effects on the trajectories of the initial phases of wiggler magnetic fields are researched, which helps to choose appropriate initial phases to control the trajectory of the electron. An oscillator of FEL with a coaxial magnetic wiggler based on a quasi cavity is designed for efficiently generating the TE 01 mode with the high saturation power and high efficiency. The advantages of the quasi cavity structure are analyzed and the parameter-selection rules are investigated. Based on the electron dynamics, the process of electron bunching in the self amplified spontaneous emission (SASE) and the Seeded mechanisms are studied. The Seeded mechanism could accelerate electron bunching greatly and reduce the saturation time than the SASE by half.

Description: The unsteady global dynamics of a gravitational liquid sheet interacting with a one-sided adjacent air enclosure, typically referred to as nappe oscillation, is addressed, under the assumptions of potential flow and absence of surface tension effects. To the purpose of shedding physical insights, the investigation examines both the dynamics and the energy aspects. An interesting re-formulation of the problem consists of recasting the nappe global behavior as a driven damped spring-mass oscillator, where the inertial effects are linked to the liquid sheet mass and the spring is represented by the equivalent stiffness of the air enclosure acting on the average displacement of the compliant nappe centerline. The investigation is carried out through a modal (i.e., time asymptotic) and a non-modal (i.e., short-time transient) linear approach, which are corroborated by direct numerical simulations of the governing equation. The modal analysis shows that the flow system is characterized by low-frequency and high-frequency oscillations, the former related to the crossing time of the perturbations over the whole domain and the latter related to the spring-mass oscillator. The low-frequency oscillations, observed in real life systems, are produced by the (linear) combination of multiple modes. The non-normality of the operator is responsible for short-time energy amplifications even in asymptotically stable configurations, which are confirmed by numerical simulations and justified by energy budget considerations. Strong analogies with the edge-tone problem are encountered; in particular, the integer-plus-one-quarter resonance criterion is uncovered, where the basic frequency to be multiplied by n + 1 4 is just the one related to the spacing among the imaginary parts of the eigenvalues.

Description: The latest BOUT++ studies show an emerging understanding of dynamics of edge localized mode (ELM) crashes and the consistent collisionality scaling of ELM energy losses with the world multi-tokamak database. A series of BOUT++ simulations are conducted to investigate the scaling characteristics of the ELM energy losses vs collisionality via a density scan. Linear results demonstrate that as the pedestal collisionality decreases, the growth rate of the peeling-ballooning modes decreases for high n but increases for low n (1 

Description: Recent observations on DIII-D have advanced the understanding of plasma response to applied resonant magnetic perturbations (RMPs) in both H-mode and L-mode plasmas. Three distinct 3D features localized in minor radius are imaged via filtered soft x-ray emission: (i) the formation of lobes extending from the unperturbed separatrix in the X-point region at the plasma boundary, (ii) helical kink-like perturbations in the steep-gradient region inside the separatrix, and (iii) amplified islands in the core of a low-rotation L-mode plasma. These measurements are used to test and to validate plasma response models, which are crucial for providing predictive capability of edge-localized mode control. In particular, vacuum and two-fluid resistive magnetohydrodynamic (MHD) responses are tested in the regions of these measurements. At the plasma boundary in H-mode discharges with n  = 3 RMPs applied, measurements compare well to vacuum-field calculations that predict lobe structures. Yet in the steep-gradient region, measurements agree better with calculations from the linear resistive two-fluid MHD code, M3D-C1. Relative to the vacuum fields, the resistive two-fluid MHD calculations show a reduction in the pitch-resonant components of the normal magnetic field (screening), and amplification of non-resonant components associated with ideal kink modes. However, the calculations still over-predict the amplitude of the measured perturbation by a factor of 4. In a slowly rotating L-mode plasma with n  = 1 RMPs, core islands are observed amplified from vacuum predictions. These results indicate that while the vacuum approach describes measurements in the edge region well, it is important to include effects of extended MHD in the pedestal and deeper in the plasma core.

Description: Measurements of yield, ion temperature, areal density ( ρR ), shell convergence, and bang time have been obtained in shock-driven, D 2 and D 3 He gas-filled “exploding-pusher” inertial confinement fusion (ICF) implosions at the National Ignition Facility to assess the impact of ion kinetic effects. These measurements probed the shock convergence phase of ICF implosions, a critical stage in hot-spot ignition experiments. The data complement previous studies of kinetic effects in shock-driven implosions. Ion temperature and fuel ρR inferred from fusion-product spectroscopy are used to estimate the ion-ion mean free path in the gas. A trend of decreasing yields relative to the predictions of 2D draco hydrodynamics simulations with increasing Knudsen number (the ratio of ion-ion mean free path to minimum shell radius) suggests that ion kinetic effects are increasingly impacting the hot fuel region, in general agreement with previous results. The long mean free path conditions giving rise to ion kinetic effects in the gas are often prevalent during the shock phase of both exploding pushers and ablatively driven implosions, including ignition-relevant implosions.

Description: Resonant pitch angle scattering by electromagnetic ion cyclotron (EMIC) waves has been suggested to account for the rapid loss of ring current ions and radiation belt electrons. For the rising tone EMIC wave (classified as triggered EMIC emission), its frequency sweep rate strongly affects the efficiency of pitch-angle scattering. Based on the Cluster observations, we analyze three typical cases of rising tone EMIC waves. Two cases locate at the nightside (22.3 and 22.6 magnetic local time (MLT)) equatorial region and one case locates at the duskside (18MLT) higher magnetic latitude (λ = –9.3°) region. For the three cases, the time-dependent wave amplitude, cold electron density, and cold ion density ratio are derived from satellite data; while the ambient magnetic field, thermal proton perpendicular temperature, and the wave spectral can be directly provided by observation. These parameters are input into the nonlinear wave growth model to simulate the time-frequency evolutions of the rising tones. The simulated results show good agreements with the observations of the rising tones, providing further support for the previous finding that the rising tone EMIC wave is excited through the nonlinear wave growth process.

Description: A photoinduced electron paramagnetic resonance (EPR) spectrum in single crystals of Sn 2 P 2 S 6 (SPS) is assigned to an electron trapped at a sulfur vacancy. These vacancies are unintentionally present in undoped SPS crystals and are expected to play an important role in the photorefractive behavior of the material. Nonparamagnetic sulfur vacancies are formed during the initial growth of the crystal. Subsequent illumination below 100 K with 442 nm laser light easily converts these vacancies to EPR-active defects. The resulting S = 1/2 spectrum shows well-resolved and nearly isotropic hyperfine interactions with two P ions and two Sn ions. Partially resolved interactions with four additional neighboring Sn ions are also observed. Principal values of the g matrix are 1.9700, 1.8946, and 1.9006, with the corresponding principal axes along the a , b , and c directions in the crystal. The isotropic parts of the two primary 31 P hyperfine interactions are 19.5 and 32.6 MHz and the isotropic parts of the two primary Sn hyperfine interactions are 860 and 1320 MHz (the latter values are each an average for 117 Sn and 119 Sn). These hyperfine results suggest that singly ionized sulfur vacancies have a diffuse wave function in SPS crystals, and thus are shallow donors. Before illumination, sulfur vacancies are in the doubly ionized charge state because of compensation by unidentified acceptors. They then trap an electron during illumination. The EPR spectrum from the sulfur vacancy is destroyed when a crystal is heated above 120 K in the dark and reappears when the crystal is illuminated again at low temperature.

Description: The F 2 BO free radical is a known, although little studied, species but similar X 2 BY (X = H, D, F; Y = O, S) molecules are largely unknown. High level ab initio methods have been used to predict the molecular structures, vibrational frequencies (in cm −1 ), and relative energies of the ground and first two excited electronic states of these free radicals, as an aid to their eventual spectroscopic identification. The chosen theoretical methods and basis sets were tested on F 2 BO and found to give good agreement with the known experimental quantities. In particular, complete basis set extrapolations of coupled-cluster single and doubles with perturbative triple excitations/aug-cc-pVXZ (X = 3, 4, 5) energies gave excellent electronic term values, due to small changes in geometry between states and the lack of significant multireference character in the wavefunctions. The radicals are found to have planar C 2v geometries in the X ̃ 2 B 2 ground state, the low-lying A ̃ 2 B 1 first excited state, and the higher B ̃ 2 A 1 state. Some of these radicals have very small ground state dipole moments hindering microwave measurements. Infrared studies in matrices or in the gas phase may be possible although the fundamentals of H 2 BO and H 2 BS are quite weak. The most promising method of identifying these species in the gas phase appears to be absorption or laser-induced fluorescence spectroscopy through the allowed B ̃ - X ̃ transitions which occur in the visible-near UV region of the electromagnetic spectrum. The ab initio results have been used to calculate the Franck-Condon profiles of the absorption and emission spectra, and the rotational structure of the B ̃ - X ̃ 0 0 0 bands has been simulated. The calculated single vibronic level emission spectra provide a unique, readily recognizable fingerprint of each particular radical, facilitating the experimental identification of new X 2 BY species in the gas phase.

Description: The most essential features of a water molecule that give rise to its unique properties are examined using computer simulations of different water models. The charge distribution of a water molecule characterized by molecular multipoles is quantitatively linked to the liquid properties of water via order parameters for the degree ( S 2 ) and symmetry (Δ S 2 ) of the tetrahedral arrangement of the nearest neighbors, or “hydration shell.” Δ S 2 also appears to determine the long-range tetrahedral network and interfacial structure. From the correlations, some models are shown to be unable to reproduce certain properties due to the limitations of the model itself rather than the parameterization, which indicates that they are lacking essential molecular features. Moreover, since these properties depend not only on S 2 but also on Δ S 2 , the long-range structure in these models may be incorrect. Based on the molecular features found in the models that are best able to reproduce liquid properties, the most essential features of a water molecule in liquid water appear to be a charge distribution with a large dipole, a large quadrupole, and negative charge out of the molecular plane, as well as a symmetrically ordered tetrahedral hydration shell that results from this charge distribution. The implications for modeling water are also discussed.

Description: We present a comprehensive simulation study on the solid-liquid phase transition of the ionic liquid 1,3-dimethylimidazolium chloride in terms of the changes in the atomic structure and their effect on the Compton profile. The structures were obtained by using ab initio molecular dynamics simulations. Chosen radial distribution functions of the liquid structure are presented and found generally to be in good agreement with previous ab initio molecular dynamics and neutron scattering studies. The main contributions to the predicted difference Compton profile are found to arise from intermolecular changes in the phase transition. This prediction can be used for interpreting future experiments.

Description: The origin of the coherences in two-dimensional spectroscopy of photosynthetic complexes remains disputed. Recently, it has been shown that in the ultrashort-pulse limit, oscillations in a frequency-integrated pump-probe signal correspond exclusively to electronic coherences, and thus such experiments can be used to form a test for electronic vs. vibrational oscillations in such systems. Here, we demonstrate a method for practically implementing such a test, whereby pump-probe signals are taken at several different pulse durations and used to extrapolate to the ultrashort-pulse limit. We present analytic and numerical results determining requirements for pulse durations and the optimal choice of pulse central frequency, which can be determined from an absorption spectrum. Our results suggest that for numerous systems, the required experiment could be implemented by many ultrafast spectroscopy laboratories using pulses of tens of femtoseconds in duration. Such experiments could resolve the standing debate over the nature of coherences in photosynthetic complexes.

Description: Although carbon nanomaterials are being increasingly used in energy storage, there has been a lack of inexpensive, continuous, and scalable synthesis methods. Here, we present a scalable roll-to-roll (R2R) spray coating process for synthesizing randomly oriented multi-walled carbon nanotubes electrodes on Al foils. The coin and jellyroll type supercapacitors comprised such electrodes yield high power densities (∼700 mW/cm 3 ) and energy densities (1 mW h/cm 3 ) on par with Li-ion thin film batteries. These devices exhibit excellent cycle stability with no loss in performance over more than a thousand cycles. Our cost analysis shows that the R2R spray coating process can produce supercapacitors with 10 times the energy density of conventional activated carbon devices at ∼17% lower cost.

Description: GeSn alloys grown on Si(100) by the low-temperature (100 °C) molecular beam epitaxy are studied using scanning tunneling microscopy and Raman spectroscopy. It is found that the effect of Sn as a surfactant modifies substantially the low-temperature growth mechanism of Ge on Si. Instead of the formation of small Ge islands surrounded by amorphous Ge, in the presence of Sn, the growth of pure Ge islands appears via the Stranski-Krastanov growth mode, and a partially relaxed Ge 1−x Sn x alloy layer with the high Sn-fraction up to 40 at. % is formed in the area between them. It is shown that the observed growth mode induced by high surface mobility of Sn and the large strain of the pseudomorphic state of Ge to Si ensures the minimum elastic-strain energy of the structure.