Thermal scale modeling

Complex system study data indicate that factors associated with multilayer insulation pose major problem in scale modeling, that numerical analysis aids correction for known compromises of scaling criteria, and that probable errors in scale modeling experiments fall within range predicted by statistical analysis

Affordable, Entropy Conserving and Entropy Stable Flux Functions for the Ideal MHD Equations

In this work, we design an entropy stable, finite volume approximation for the ideal magnetohydrodynamics (MHD) equations. The method is novel as we design an affordable analytical expression of the numerical interface flux function that discretely preserves the entropy of the system. To guarantee the discrete conservation of entropy requires the addition of a particular source term to the ideal MHD system. Exact entropy conserving schemes cannot dissipate energy at shocks, thus to compute accurate solutions to problems that may develop shocks, we determine a dissipation term to guarantee entropy stability for the numerical scheme. Numerical tests are performed to demonstrate the theoretical findings of entropy conservation and robustness.Comment: arXiv admin note: substantial text overlap with arXiv:1509.06902; text overlap with arXiv:1007.2606 by other author

Curvature Dependence of Hydrophobic Hydration Dynamics

We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in the first hydration shell, we find a non-monotonic solute-size dependence, exhibiting extrema close to the well-known structural crossover length scale for hydrophobic hydration. Additionally, we find an apparently anomalous diffusion for water moving parallel to the surface of small solutes, which, however, can be explained by topology effects. The intimate connection between solute curvature, water structure and dynamics has implications for our understanding of hydration dynamics at heterogeneous biomolecular surfaces.Comment: 10 pages, 9 figure

Solvent fluctuations induce non-Markovian kinetics in hydrophobic pocket-ligand binding

We investigate the impact of water fluctuations on the key-lock association kinetics of a hydrophobic ligand (key) binding to a hydrophobic pocket (lock) by means of a minimalistic stochastic model system. It describes the collective hydration behavior of the pocket by bimodal fluctuations of a water-pocket interface that dynamically couples to the diffusive motion of the approaching ligand via the hydrophobic interaction. This leads to a set of overdamped Langevin equations in 2D-coordinate-space, that is Markovian in each dimension. Numerical simulations demonstrate locally increased friction of the ligand, decelerated binding kinetics, and local non-Markovian (memory) effects in the ligand's reaction coordinate as found previously in explicit-water molecular dynamics studies of model hydrophobic pocket-ligand binding [1,2]. Our minimalistic model elucidates the origin of effectively enhanced friction in the process that can be traced back to long-time decays in the force-autocorrelation function induced by the effective, spatially fluctuating pocket-ligand interaction. Furthermore, we construct a generalized 1D-Langevin description including a spatially local memory function that enables further interpretation and a semi-analytical quantification of the results of the coupled 2D-system

Greenback-Gold Returns and Expectations of Resumption, 1862-1879

We propose a unified framework for studying the greenback-gold price during the U.S. suspension of convertibility from 1862 to 1879. The gold price is viewed as a floating exchange rate, with a fixed destination given by gold standard parity because of the prospect of resumption. We test this perspective using daily data for the entire period, and measure the effect of news during and after the Civil War. New evidence of a decline in the volatility of gold returns after the Resumption Act of 1875 provides statistical support for the importance of expectations of resumption.greenbacks, gold standard, regime switching

Diagnosing Deconfinement and Topological Order

Topological or deconfined phases are characterized by emergent, weakly fluctuating, gauge fields. In condensed matter settings they inevitably come coupled to excitations that carry the corresponding gauge charges which invalidate the standard diagnostic of deconfinement---the Wilson loop. Inspired by a mapping between symmetric sponges and the deconfined phase of the $Z_2$ gauge theory, we construct a diagnostic for deconfinement that has the interpretation of a line tension. One operator version of this diagnostic turns out to be the Fredenhagen-Marcu order parameter known to lattice gauge theorists and we show that a different version is best suited to condensed matter systems. We discuss generalizations of the diagnostic, use it to establish the existence of finite temperature topological phases in $d \ge 3$ dimensions and show that multiplets of the diagnostic are useful in settings with multiple phases such as $U(1)$ gauge theories with charge $q$ matter. [Additionally we present an exact reduction of the partition function of the toric code in general dimensions to a well studied problem.]Comment: 11 pages, several figure

Entropy Stable Finite Volume Approximations for Ideal Magnetohydrodynamics

This article serves as a summary outlining the mathematical entropy analysis of the ideal magnetohydrodynamic (MHD) equations. We select the ideal MHD equations as they are particularly useful for mathematically modeling a wide variety of magnetized fluids. In order to be self-contained we first motivate the physical properties of a magnetic fluid and how it should behave under the laws of thermodynamics. Next, we introduce a mathematical model built from hyperbolic partial differential equations (PDEs) that translate physical laws into mathematical equations. After an overview of the continuous analysis, we thoroughly describe the derivation of a numerical approximation of the ideal MHD system that remains consistent to the continuous thermodynamic principles. The derivation of the method and the theorems contained within serve as the bulk of the review article. We demonstrate that the derived numerical approximation retains the correct entropic properties of the continuous model and show its applicability to a variety of standard numerical test cases for MHD schemes. We close with our conclusions and a brief discussion on future work in the area of entropy consistent numerical methods and the modeling of plasmas

An entropy stable discontinuous Galerkin method for the shallow water equations on curvilinear meshes with wet/dry fronts accelerated by GPUs

We extend the entropy stable high order nodal discontinuous Galerkin spectral element approximation for the non-linear two dimensional shallow water equations presented by Wintermeyer et al. [N. Wintermeyer, A. R. Winters, G. J. Gassner, and D. A. Kopriva. An entropy stable nodal discontinuous Galerkin method for the two dimensional shallow water equations on unstructured curvilinear meshes with discontinuous bathymetry. Journal of Computational Physics, 340:200-242, 2017] with a shock capturing technique and a positivity preservation capability to handle dry areas. The scheme preserves the entropy inequality, is well-balanced and works on unstructured, possibly curved, quadrilateral meshes. For the shock capturing, we introduce an artificial viscosity to the equations and prove that the numerical scheme remains entropy stable. We add a positivity preserving limiter to guarantee non-negative water heights as long as the mean water height is non-negative. We prove that non-negative mean water heights are guaranteed under a certain additional time step restriction for the entropy stable numerical interface flux. We implement the method on GPU architectures using the abstract language OCCA, a unified approach to multi-threading languages. We show that the entropy stable scheme is well suited to GPUs as the necessary extra calculations do not negatively impact the runtime up to reasonably high polynomial degrees (around $N=7$). We provide numerical examples that challenge the shock capturing and positivity properties of our scheme to verify our theoretical findings

Random polarization dynamics in a resonant optical medium

Random optical-pulse polarization switching along an active optical medium in the $\Lambda$-configuration with spatially disordered occupation numbers of its lower energy sub-level pair is described using the idealized integrable Maxwell-Bloch model. Analytical results describing the light polarization-switching statistics for the single self-induced transparency pulse are compared with statistics obtained from direct Monte-Carlo numerical simulations.Comment: 7 pages, 3 figure

Kerr effect as a tool for the investigation of dynamic heterogeneities

We propose a dynamic Kerr effect experiment for the distinction between dynamic heterogeneous and homogeneous relaxation in glassy systems. The possibility of this distinction is due to the inherent nonlinearity of the Kerr effect signal. We model the slow reorientational molecular motion in supercooled liquids in terms of non-inertial rotational diffusion. The Kerr effect response, consisting of two terms, is calculated for heterogeneous and for homogeneous variants of the stochastic model. It turns out that the experiment is able to distinguish between the two scenarios. We furthermore show that exchange between relatively 'slow' and 'fast' environments does not affect the possibility of frequency-selective modifications. It is demonstrated how information about changes in the width of the relaxation time distribution can be obtained from experimental results.Comment: 23 pages incl. 6 figures accepted for publication in The Journal of Chemical Physic