A practical two-surface plasticity model and its application to spring-back prediction

A practical two-surface plasticity model based on classical Dafalias/Popov and Krieg concepts was derived and implemented to incorporate yield anisotropy and three hardening effects for non-monotonous deformation paths: the Bauschinger effect, transient hardening and permanent softening. A simple-but-effective stress-update scheme avoiding overshooting was proposed and implemented. Constitutive parameters were fit to 5754-O aluminum alloy using uniaxial tension/compression data. Spring-back predictions using the resulting material model were compared with experiments and with single-surface material models which do not account for permanent softening. The two-surface model improved such predictions significantly as compared with single-surface models, while the differences between two-surface simulations and experiments were insignificant.     

Fast tunable coupler for superconducting qubits

A major challenge in the field of quantum computing is the construction of scalable qubit coupling architectures. Here, we demonstrate a novel tunable coupling circuit that allows superconducting qubits to be coupled over long distances. We show that the interqubit coupling strength can be arbitrarily tuned over nanosecond time scales within a sequence that mimics actual use in an algorithm. The coupler has a measured on/off ratio of 1000. The design is self-contained and physically separate from the qubits, allowing the coupler to be used as a module to connect a variety of elements such as qubits, resonators, amplifiers, and readout circuitry over distances much larger than nearest-neighbor. Such design flexibility is likely to be useful for a scalable quantum computer.     

Electrostatic interactions in molecular dynamics simulation of a three-dimensional system with periodicity in one direction

The Mellin transform and Poisson summation formula are used to derive an expression for the Coulomb interaction energy of a three-dimensional system with periodicity in one direction. Initially, calculations are performed for interactions characterized by any inverse power and, using the analytical continuation of the energy function, one obtains the final expression for the interaction energy of charges. We consider also a special case when two different charges are located on a line parallel to the periodicity direction. The energy and force expressions are identical to those obtained from the Lekner summation which is simply a sum over reciprocal lattice terms. The convergence behaviour of the Lekner summation is compared with that based on the Ewald type approach.     

Summation methods of Coulomb interactions in computer simulations of a system with one—dimensional periodic boundary conditions

The Ewald-type method, its modified version and the Lekner-type method for summing Coulomb interactions in a system periodic along one direction are presented and compared. Advantages and disadvantages of these methods are discussed, and the methods are tested in molecular dynamics simulations of acetone molecules confined to cylindrical silica pores.     

Structure of poly(N-methyl laurolactam)

The structure of poly(N-methyl laurolactam) has been studied in the solid state and in solution. In oriented, annealed monofilaments, the chain exhibits a distorted extended planar zigzag conformation. Upon orientation, an increase in crystallinity and a slight shift of the large d spacing in the diffraction pattern to a higher value is observed. In the crystalline regions of the polymer, the amide groups are proposed to have the anti conformation, whereas the amorphous regions may consist of both the syn and anti forms. Differential scanning calorimetry and thermal mechanical analysis showed multiple melting endotherms which probably result from partial melting and reorganization of small, imperfect crystallites. In solution, nuclear magnetic resonance spectroscopy showed the presence of a conformational equilibrium of the syn and anti amide groups in the polymer chains. The effect of thermal and mechanical treatments on certain infrared group frequencies of the amide moieties was studied and correlated with other pertinent analytical data.     

Characterizations of certain classes of infinite-dimensional metric spaces

We characterize two classes of metric spaces as images under a closed, finite-to-one mapping of a zero-dimensional metric space. In the case of locally finite-dimensional spaces the mapping must be of strong local order, and for strongly countable-dimensional spaces the mapping must have weak local order. The results are analogues to characterizations by K. Morita (of finite-dimensional spaces) and J. Nagata (of countable-dimensional spaces).     

Factors that affect ion trap data-dependent MS/MS in proteomics

Quadrupole ion trap scanning parameters for performing bottom-up proteomics in a data-dependent fashion were evaluated on a Finnigan LCQ Deca mass spectrometer. Evaluation of parameters such as the number of averaged full scans, the number of averaged MS/MS scans, and ion injection times were necessary for acquiring high quality MS/MS spectra that yield favorable b and y ion coverage and high correlation to proteins using database searching algorithms. In this study, we demonstrated how the duty cycle of the mass spectrometer affects the number of peptides that can be successfully identified by SEQUEST using a model system of tryptic BSA peptides to mimic a typical complex mixture associated with bottom-up proteomics. The number of averaged scans and the duration of ion accumulation in the trap had a significant effect on the quality of acquired MS/MS spectra. For example, by increasing the ion injection time from 500 ms to 600 ms, peptide HLVDEPQNLIK improved from being improperly identified to being correctly identified with a SEQUEST cross-correlation score of 3.60. As a result of these experiments, we have devised the following set of ion trap parameters for performing bottom-up proteomics analysis in our laboratory: Three averaged full scans, five averaged MS/MS scans, and a maximum ion injection time of 600 ms.