Orthorhombic Phase of Crystalline Polyethylene: A Monte Carlo Study

In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a recently developed algorithm which apart from standard Metropolis local moves employs also global moves consisting of displacements of the center of mass of the whole chains in all three spatial directions as well as rotations of the chains around an axis parallel to the crystallographic c-direction. Our simulations are performed in the NpT ensemble, at zero pressure, and extend over the whole range of temperatures in which the orthorhombic phase is experimentally known to be stable (10 - 450 K). In order to investigate the finite-size effects in this extremely anisotropic crystal, we used different system sizes and different chain lengths, ranging from C_12 to C_96 chains, the total number of atoms in the super-cell being between 432 and 3456. We show here the results for structural parameters, such as the orthorhombic cell parameters a,b,c, and the setting angle of the chains, as well as internal parameters of the chains, such as the bond lengths and angles. Among thermodynamic quantities, we present results for thermal expansion coefficients, elastic constants and specific heat. We discuss the temperature dependence of the measured quantities as well as the related finite-size effects. In case of lattice parameters and thermal expansion coefficients, we compare our results to those obtained from other theoretical approaches as well as to some available experimental data. We also suggest some possible ways of extending this study.Comment: 27 pages, RevTex, 24 figures, submitted to Journal of Chemical Physic

An efficient mixed variational reduced order model formulation for non-linear analyses of elastic shells

The Koiter-Newton method had recently demonstrated a superior performance for non-linear analyses of structures, compared to traditional path-following strategies. The method follows a predictor-corrector scheme to trace the entire equilibrium path. During a predictor step a reduced order model is constructed based on Koiter's asymptotic post-buckling theory which is followed by a Newton iteration in the corrector phase to regain the equilibrium of forces. In this manuscript, we introduce a robust mixed solid-shell formulation to further enhance the efficiency of stability analyses in various aspects. We show that a Hellinger-Reissner variational formulation facilitates the reduced order model construction omitting an expensive evaluation of the inherent fourth order derivatives of the strain energy. We demonstrate that extremely large step sizes with a reasonable out-of-balance residual can be obtained with substantial impact on the total number of steps needed to trace the complete equilibrium path. More importantly, the numerical effort of the corrector phase involving a Newton iteration of the full order model is drastically reduced thus revealing the true strength of the proposed formulation. We study a number of problems from engineering and compare the results to the conventional approach in order to highlight the gain in numerical efficiency for stability problems

Finite-size scaling of out-of-time-ordered correlators at late times

Chaotic dynamics in quantum many-body systems scrambles local information so that at late times it can no longer be accessed locally. This is reflected quantitatively in the out-of-time-ordered correlator of local operators, which is expected to decay to zero with time. However, for systems of finite size, out-of-time-ordered correlators do not decay exactly to zero and in this paper we show that the residual value can provide useful insights into the chaotic dynamics. When energy is conserved, the late-time saturation value of the out-of-time-ordered correlator of generic traceless local operators scales as an inverse polynomial in the system size. This is in contrast to the inverse exponential scaling expected for chaotic dynamics without energy conservation. We provide both analytical arguments and numerical simulations to support this conclusion.Comment: improved presentatio

c-Axis longitudinal magnetoresistance of the electron-doped superconductor Pr1.85Ce0.15CuO4

We report c-axis resistivity and longitudinal magnetoresistance measurements of superconducting Pr1.85Ce0.15CuO4 single crystals. In the temperature range 13K<T<32K, a negative magnetoresistance is observed at fields just above Hc2. Our studies suggest that this negative magnetoresistance is caused by superconducting fluctuations. At lower temperatures (T<13K), a different magnetoresistance behavior and a resistivity upturn are observed, whose origin is still unknown.Comment: Accepted for publication in Phys. Rev.

Why Do School District Budget Referenda Fail?

[Excerpt] Public elementary and secondary education is financed in many states at least partially at the local level and school district budgets in many states are determined by voter referenda. To date, however, there have been no studies that sought to explain why the proportion of school district budget proposals in a state that are approved by voters in referenda varies over time. Similarly no research has used panel data on school districts to test whether budget referenda failures are concentrated in a small number of school districts within a state and whether the failure of a budget referendum in a school district in one year influences the likelihood that voters in the district subsequently defeat a budget referendum in the next year. Our paper uses data from school budget votes in New York State to answer these questions

Learning Deep Structured Models

Many problems in real-world applications involve predicting several random variables which are statistically related. Markov random fields (MRFs) are a great mathematical tool to encode such relationships. The goal of this paper is to combine MRFs with deep learning algorithms to estimate complex representations while taking into account the dependencies between the output random variables. Towards this goal, we propose a training algorithm that is able to learn structured models jointly with deep features that form the MRF potentials. Our approach is efficient as it blends learning and inference and makes use of GPU acceleration. We demonstrate the effectiveness of our algorithm in the tasks of predicting words from noisy images, as well as multi-class classification of Flickr photographs. We show that joint learning of the deep features and the MRF parameters results in significant performance gains.Comment: 11 pages including referenc

Non-Markov dynamics and phonon decoherence of a double quantum dot charge qubit

In this paper we investigate decoherence times of a double quantum dot (DQD) charge qubit due to it coupling with acoustic phonon baths. We individually consider the acoustic piezoelectric as well as deformation coupling phonon baths in the qubit environment. The decoherence times are calculated with two kinds of methods. One of them is based on the qusiadiabatic propagator path integral (QUAPI) and the other is based on Bloch equations, and two kinds of results are compared. It is shown that the theoretical decoherence times of the DQD charge qubit are shorter than the experimental reported results. It implies that the phonon couplings to the qubit play a subordinate role, resulting in the decoherence of the qubit.Comment: 5 pages, 4 figure

A Born-Oppenheimer photolysis model of N_2O fractionation

The isotopically light N_2O produced by microbial activity is thought to be balanced by the return of heavy stratospheric nitrous oxide. The Yung and Miller [1997] method that first explained these trends yields photolytic fractionation factors ∼half those observed by experiment or predicted quantum mechanically, however. To address these issues, we present here a Born-Oppenheimer photolysis model that uses only commonly available spectroscopic data. The predicted fractionations quantitatively reproduce laboratory data, and have been incorporated into zonally averaged atmospheric simulations. Like McLinden et al. [2003] , who employ a three-dimensional chemical transport model with cross sections scaled to match laboratory data, we find excellent agreement between predictions and stratospheric measurements; additional processes that contribute to the mass independent anomaly in N_2O can only account for a fraction of its global budget

Experimental and Numerical Investigation on Progressive Collapse Resistance of Post-tensioned Precast Concrete Beam-Column Sub-assemblages

In this paper, four 1/2 scaled precast concrete (PC) beam-column sub-assemblages with high performance connection were tested under push-down loading procedure to study the load resisting mechanism of PC frames subjected to different column removal scenarios. The parameters investigated include the location of column removal and effective prestress in tendons. The test results indicated that the failure modes of unbonded post-tensioned precast concrete (PTPC) frames were different from that of reinforced concrete (RC) frames: no cracks formed in the beams and wide opening formed near the beam to column interfaces. For specimens without overhanging beams, the failure of side column was eccentric compression failure. Moreover, the load resisting mechanisms in PC frames were significantly different from that of RC frames: the compressive arch action (CAA) developed in concrete during column removal was mainly due to actively applied pre-compressive stress in the concrete; CAA will not vanish when severe crush in concrete occurred. Thus, it may provide negative contribution for load resistance when the displacement exceeds one-beam depth; the tensile force developed in the tendons could provide catenary action from the beginning of the test. Moreover, to deeper understand the behavior of tested specimens, numerical analyses were carried out. The effects of concrete strength, axial compression ratio at side columns, and loading approaches on the behavior of the sub-assemblages were also investigated based on validated numerical analysis