Optimized analysis of the critical behavior in polymer mixtures from Monte Carlo simulations

A complete outline is given for how to determine the critical properties of polymer mixtures with extrapolation methods similar to the Ferrenberg-Swendsen techniques recently devised for spin systems. By measuring not only averages but the whole distribution of the quantities of interest, it is possible to extrapolate the data obtained in only a few simulations nearT _c over the entire critical region, thereby saving at least 90% of the computer time normally needed to locate susceptibility peaks or cumulant intersections and still getting more precise results. A complete picture of the critical properties of polymer mixtures in the thermodynamic limit is then obtained with finite-size scaling functions. Since the amount of information extracted from a simulation in this way is drastically increased as compared to conventional methods, the investigation of mixtures with long chains or built-in asymmetries is now possible. As an example, the critical points, exponents, and amplitudes of dense, symmetric polymer mixtures with chain lengths ranging fromN=16 up toN=256 are determined within the framework of the 3D bond fluctuation model using grand canonical simulation techniques. As an example for an asymmetry, the generalization of the method to asymmetric monomer potentials is briefly discussed.     

Adaptive Interpolation by Scaled Multiquadrics

We present an adaptive method to extract shape-preserving information from a univariate data sample. The behavior of the signal is obtained by interpolating at adaptively selected few data points by a linear combination of multiquadrics with variable scaling parameters. On the theoretical side, we give a sufficient condition for existence of the scaled multiquadric interpolant. On the practical side, we give various examples to show the applicability of the method.     

Evaluation of the drag force by integrating the energy dissipation rate in stokes flow for 2D domains using the FEM

The total drag force on the surface of a body, which is the sum of the form drag and the skin friction drag in a 2D domain, is numerically evaluated by integrating the energy dissipation rate in the whole domain for an incompressible Stokes fluid. The finite element method is used to calculate both the energy dissipation rate in the whole domain as well as the drag on the boundary of the body. The evaluation of the drag and the energy dissipation rate are post-processing operations which are carried out after the velocity field and the pressure field for the flow over a particular profile have been obtained. The results obtained for the flow over three different but constant area profiles—a circle, an ellipse and a cross-section of a prolate spheroid—with uniform inlet velocity are presented and it is shown that the total drag force times the velocity is equal to the total energy dissipation rate in the entire finite flow domain. Hence, by calculating the energy dissipation rate in the domain with unit velocity specified at the far-field boundary enclosing the domain, the drag force on the boundary of the body can be obtained.     

Scaling by Binormalization

We present an iterative algorithm (BIN) for scaling all the rows and columns of a real symmetric matrix to unit 2-norm. We study the theoretical convergence properties and its relation to optimal conditioning. Numerical experiments show that BIN requires 2–4 matrix–vector multiplications to obtain an adequate scaling, and in many cases significantly reduces the condition number, more than other scaling algorithms. We present generalizations to complex, nonsymmetric and rectangular matrices.     

The Möbius distribution on the disc

A simple new family of distributions is proposed which has support the unit disc in two dimensions. The density functions of the family are unimodal, monotonic or uniantimodal. The bivariate symmetric beta distributions, which include the uniform distribution, are special cases, but many members of the family are skew. The distributions have three parameters, one controlling orientation, one controlling degree of concentration and the third controlling skewness, or more precisely off-centredness. Importantly, these parameters are globally orthogonal. An illustrative example of fitting the model to data is given. Conditional and marginal distributions are considered. The new distributions are compared favourably with an earlier suggestion of the same author.     

Predicting the onset of DNA supercoiling using a non-linear hemitropic elastic rod

Elastic rod models provide a means to interpret single molecule DNA experiments as well as predict DNA behavior under physiological conditions. Here we use an elastic rod model to predict the stability boundary (critical torque vs. applied tension) for single molecule DNA experiments in which the molecule is subjected to applied tension and twist. We discuss the shortcomings of the usual isotropic rod model. We then derive a consistent non-linear material law from the general representation for a hemitropic (chiral) rod. Finally, we present results of a standard bifurcation analysis predicting the stability boundary. We find results from the non-linear hemitropic rod to match the data closely.     

Space–time integrated least squares: a time‐marching approach

A time‐marching formulation is derived from the space–time integrated least squares (STILS) method for solving a pure hyperbolic convection equation and is numerically compared to various known methods. Copyright © 2004 John Wiley & Sons, Ltd.