Measurement of the Translational Energy of Ions with a Time‐of‐Flight Mass Spectrometer

This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/47/9/10.1063/1.1712366.A mathematical analysis of peak shapes in a Bendix time‐of‐flight mass spectrometer shows that ions formed with excess translational energy exhibit considerable peak broadening. A method is developed by which this translational energy can be readily determined from the peak width. Experimental results are presented which confirm the validity of the theoretical calculations

Thermal fluctuation field for current-induced domain wall motion

Current-induced domain wall motion in magnetic nanowires is affected by thermal fluctuation. In order to account for this effect, the Landau-Lifshitz-Gilbert equation includes a thermal fluctuation field and literature often utilizes the fluctuation-dissipation theorem to characterize statistical properties of the thermal fluctuation field. However, the theorem is not applicable to the system under finite current since it is not in equilibrium. To examine the effect of finite current on the thermal fluctuation, we adopt the influence functional formalism developed by Feynman and Vernon, which is known to be a useful tool to analyze effects of dissipation and thermal fluctuation. For this purpose, we construct a quantum mechanical effective Hamiltonian describing current-induced domain wall motion by generalizing the Caldeira-Leggett description of quantum dissipation. We find that even for the current-induced domain wall motion, the statistical properties of the thermal noise is still described by the fluctuation-dissipation theorem if the current density is sufficiently lower than the intrinsic critical current density and thus the domain wall tilting angle is sufficiently lower than pi/4. The relation between our result and a recent result, which also addresses the thermal fluctuation, is discussed. We also find interesting physical meanings of the Gilbert damping alpha and the nonadiabaticy parameter beta; while alpha characterizes the coupling strength between the magnetization dynamics (the domain wall motion in this paper) and the thermal reservoir (or environment), beta characterizes the coupling strength between the spin current and the thermal reservoir.Comment: 16 page, no figur

The force method to calculate stress intensity factors for arbitrary meshes

The force method is a simple and accurate technique to obtain the stress intensity factors (SIF) for both modes I, II and also mixed I+II modes of fracture. The method uses the summation of internal nodal forces in the vicinity of the crack tip to compute SIFs. Recently, de Morais1 showed that the force method is able to yield accurate SIF values from FE models constructed with regular meshes of linear elements. In this paper, the force method is applied successfully to general finite element meshes, in such a way that it can be used on crack propagation algorithms with arbitrary crack paths

Accelerating Kinetic Simulations of Electrostatic Plasmas with Reduced-Order Modeling

Despite the advancements in high-performance computing and modern numerical algorithms, the cost remains prohibitive for multi-query kinetic plasma simulations. In this work, we develop data-driven reduced-order models (ROM) for collisionless electrostatic plasma dynamics, based on the kinetic Vlasov-Poisson equation. Our ROM approach projects the equation onto a linear subspace defined by principal proper orthogonal decomposition (POD) modes. We introduce an efficient tensorial method to update the nonlinear term using a precomputed third-order tensor. We capture multiscale behavior with a minimal number of POD modes by decomposing the solution into multiple time windows using a physical-time indicator and creating a temporally-local ROM. Applied to 1D-1V simulations, specifically the benchmark two-stream instability case, our time-windowed reduced-order model (TW-ROM) with the tensorial approach solves the equation approximately 280 times faster than Eulerian simulations while maintaining a maximum relative error of 4% for the training data and 13% for the testing data.Comment: 7 pages, 3 figures typos corrected; references added; add one figures for predicted solution fields; fix error in the legend of figure 1.b and caption; add rebox in figure 1.a to indicate training data; add timing for constructing the tensor in offline; add one more paragraph in section 3

Optical Conductivity in Mott-Hubbard Systems

We study the transfer of spectral weight in the optical spectra of a strongly correlated electron system as a function of temperature and interaction strength. Within a dynamical mean field theory of the Hubbard model that becomes exact in the limit of large lattice coordination, we predict an anomalous enhancement of spectral weight as a function of temperature in the correlated metallic state and report on experimental measurements which agree with this prediction in $V_2O_3$. We argue that the optical conductivity anomalies in the metal are connected to the proximity to a crossover region in the phase diagram of the model.Comment: 12 pages and 4 figures, to appear in Phys. Rev. Lett., v 75, p 105 (1995

Geometrically Induced Multiple Coulomb Blockade Gaps

We have theoretically investigated the transport properties of a ring-shaped array of small tunnel junctions, which is weakly coupled to the drain electrode. We have found that the long range interaction together with the semi-isolation of the array bring about the formation of stable standing configurations of electrons. The stable configurations break up during each transition from odd to even number of trapped electrons, leading to multiple Coulomb blockade gaps in the the $I-V$ characteristics of the system.Comment: 4 Pages (two-columns), 4 Figures, to be published in Physical Review Letter

An unexpected Ireland–Claisen rearrangement cascade during the synthesis of the tricyclic core of Curcusone C: Mechanistic elucidation by trial-and-error and automatic artificial force-induced reaction (AFIR) computations

In the course of a total synthesis effort directed toward the natural product curcusone C, the Stoltz group discovered an unexpected thermal rearrangement of a divinylcyclopropane to the product of a formal Cope/1,3-sigmatropic shift sequence. Since the involvement of a thermally forbidden 1,3-shift seemed unlikely, theoretical studies involving two approaches, the “trial-and-error” testing of various conceivable mechanisms (Houk group) and an “automatic” approach using the Maeda–Morokuma AFIR method (Morokuma group) were applied to explore the mechanism. Eventually, both approaches converged on a cascade mechanism shown to have some partial literature precedent: Cope rearrangement/1,5-sigmatropic silyl shift/Claisen rearrangement/retro-Claisen rearrangement/1,5-sigmatropic silyl shift, comprising a quintet of five sequential thermally allowed pericyclic rearrangements

Multiplexed immunofluorescence identifies high stromal CD68+PD-L1+ macrophages as a predictor of improved survival in triple negative breast cancer.

Triple negative breast cancer (TNBC) comprises 10-15% of all breast cancers and has a poor prognosis with a high risk of recurrence within 5 years. PD-L1 is an important biomarker for patient selection for immunotherapy but its cellular expression and co-localization within the tumour immune microenvironment and associated prognostic value is not well defined. We aimed to characterise the phenotypes of immune cells expressing PD-L1 and determine their association with overall survival (OS) and breast cancer-specific survival (BCSS). Using tissue microarrays from a retrospective cohort of TNBC patients from St George Hospital, Sydney (n = 244), multiplexed immunofluorescence (mIF) was used to assess staining for CD3, CD8, CD20, CD68, PD-1, PD-L1, FOXP3 and pan-cytokeratin on the Vectra Polaris™ platform and analysed using QuPath. Cox multivariate analyses showed high CD68+PD-L1+ stromal cell counts were associated with improved prognosis for OS (HR 0.56, 95% CI 0.33-0.95, p = 0.030) and BCSS (HR 0.47, 95% CI 0.25-0.88, p = 0.018) in the whole cohort and in patients receiving chemotherapy, improving incrementally upon the predictive value of PD-L1+ alone for BCSS. These data suggest that CD68+PD-L1+ status can provide clinically useful prognostic information to identify sub-groups of patients with good or poor prognosis and guide treatment decisions in TNBC

Transfer of Spectral Weight in Spectroscopies of Correlated Electron Systems

We study the transfer of spectral weight in the photoemission and optical spectra of strongly correlated electron systems. Within the LISA, that becomes exact in the limit of large lattice coordination, we consider and compare two models of correlated electrons, the Hubbard model and the periodic Anderson model. The results are discussed in regard of recent experiments. In the Hubbard model, we predict an anomalous enhancement optical spectral weight as a function of temperature in the correlated metallic state which is in qualitative agreement with optical measurements in $V_2O_3$. We argue that anomalies observed in the spectroscopy of the metal are connected to the proximity to a crossover region in the phase diagram of the model. In the insulating phase, we obtain an excellent agreement with the experimental data and present a detailed discussion on the role of magnetic frustration by studying the $k-$resolved single particle spectra. The results for the periodic Anderson model are discussed in connection to recent experimental data of the Kondo insulators $Ce_3Bi_4Pt_3$ and $FeSi$. The model can successfully explain the different energy scales that are associated to the thermal filling of the optical gap, which we also relate to corresponding changes in the density of states. The temperature dependence of the optical sum rule is obtained and its relevance for the interpretation of the experimental data discussed. Finally, we argue that the large scattering rate measured in Kondo insulators cannot be described by the periodic Anderson model.Comment: 19 pages + 29 figures. Submitted to PR

Why is the bandwidth of sodium observed to be narrower in photoemission experiments?

The experimentally predicted narrowing in the bandwidth of sodium is interpreted in terms of the non-local self-energy effect on quasi-particle energies of the electron liquid. The calculated self-energy correction is a monotonically increasing function of the wavenumber variable. The usual analysis of photo-emission experiments assumes the final state energies on the nearly-free-electron-like model and hence it incorrectly ascribes the non-local self-energy correction to the final state energies to the occupied state energies, thus leading to a seeming narrowing in the bandwidth.Comment: 9 page