Weak violation of universality for Polyelectrolyte Chains: Variational Theory and Simulations

A variational approach is considered to calculate the free energy and the conformational properties of a polyelectrolyte chain in $d$ dimensions. We consider in detail the case of pure Coulombic interactions between the monomers, when screening is not present, in order to compute the end-to-end distance and the asymptotic properties of the chain as a function of the polymer chain length $N$. We find $R \simeq N^{\nu}(\log N)^{\gamma}$ where $\nu = \frac{3}{\lambda+2}$ and $\lambda$ is the exponent which characterize the long-range interaction $U \propto 1/r^{\lambda}$. The exponent $\gamma$ is shown to be non-universal, depending on the strength of the Coulomb interaction. We check our findings, by a direct numerical minimization of the variational energy for chains of increasing size $2^4<N<2^{15}$. The electrostatic blob picture, expected for small enough values of the interaction strength, is quantitatively described by the variational approach. We perform a Monte Carlo simulation for chains of length $2^4<N<2^{10}$. The non universal behavior of the exponent $\gamma$ previously derived within the variational method, is also confirmed by the simulation results. Non-universal behavior is found for a polyelectrolyte chain in $d=3$ dimension. Particular attention is devoted to the homopolymer chain problem, when short range contact interactions are present.Comment: to appear in European Phys. Journal E (soft matter

Nonsmooth Lagrangian mechanics and variational collision integrators

Variational techniques are used to analyze the problem of rigid-body dynamics with impacts. The theory of smooth Lagrangian mechanics is extended to a nonsmooth context appropriate for collisions, and it is shown in what sense the system is symplectic and satisfies a Noether-style momentum conservation theorem. Discretizations of this nonsmooth mechanics are developed by using the methodology of variational discrete mechanics. This leads to variational integrators which are symplectic-momentum preserving and are consistent with the jump conditions given in the continuous theory. Specific examples of these methods are tested numerically, and the long-time stable energy behavior typical of variational methods is demonstrated

Variational Integrators and the Newmark Algorithm for Conservative and Dissipative Mechanical Systems

The purpose of this work is twofold. First, we demonstrate analytically that the classical Newmark family as well as related integration algorithms are variational in the sense of the Veselov formulation of discrete mechanics. Such variational algorithms are well known to be symplectic and momentum preserving and to often have excellent global energy behavior. This analytical result is veried through numerical examples and is believed to be one of the primary reasons that this class of algorithms performs so well. Second, we develop algorithms for mechanical systems with forcing, and in particular, for dissipative systems. In this case, we develop integrators that are based on a discretization of the Lagrange d'Alembert principle as well as on a variational formulation of dissipation. It is demonstrated that these types of structured integrators have good numerical behavior in terms of obtaining the correct amounts by which the energy changes over the integration run

Variational Approximations in a Path-Integral Description of Potential Scattering

Using a recent path integral representation for the T-matrix in nonrelativistic potential scattering we investigate new variational approximations in this framework. By means of the Feynman-Jensen variational principle and the most general ansatz quadratic in the velocity variables -- over which one has to integrate functionally -- we obtain variational equations which contain classical elements (trajectories) as well as quantum-mechanical ones (wave spreading).We analyse these equations and solve them numerically by iteration, a procedure best suited at high energy. The first correction to the variational result arising from a cumulant expansion is also evaluated. Comparison is made with exact partial-wave results for scattering from a Gaussian potential and better agreement is found at large scattering angles where the standard eikonal-type approximations fail.Comment: 35 pages, 3 figures, 6 tables, Latex with amsmath, amssymb; v2: 28 pages, EPJ style, misprints corrected, note added about correct treatment of complex Gaussian integrals with the theory of "pencils", matches published versio

A Variational r-Adaption and Shape-Optimization Method for Finite-Deformation Elasticity

This paper is concerned with the formulation of a variational r-adaption method for finite-deformation elastostatic problems. The distinguishing characteristic of the method is that the variational principle simultaneously supplies the solution, the optimal mesh and, in problems of shape optimization, the equilibrium shapes of the system. This is accomplished by minimizing the energy functional with respect to the nodal field values as well as with respect to the triangulation of the domain of analysis. Energy minimization with respect to the referential nodal positions has the effect of equilibrating the energetic or configurational forces acting on the nodes. We derive general expressions for the configuration forces for isoparametric elements and nonlinear, possibly anisotropic, materials under general loading. We illustrate the versatility and convergence characteristics of the method by way of selected numerical tests and applications, including the problem of a semi-infinite crack in linear and nonlinear elastic bodies; and the optimization of the shape of elastic inclusions

Variational Principles for Stochastic Soliton Dynamics

We develop a variational method of deriving stochastic partial differential equations whose solutions follow the flow of a stochastic vector field. As an example in one spatial dimension we numerically simulate singular solutions (peakons) of the stochastically perturbed Camassa-Holm (CH) equation derived using this method. These numerical simulations show that peakon soliton solutions of the stochastically perturbed CH equation persist and provide an interesting laboratory for investigating the sensitivity and accuracy of adding stochasticity to finite dimensional solutions of stochastic partial differential equations (SPDE). In particular, some choices of stochastic perturbations of the peakon dynamics by Wiener noise (canonical Hamiltonian stochastic deformations, or CH-SD) allow peakons to interpenetrate and exchange order on the real line in overtaking collisions, although this behaviour does not occur for other choices of stochastic perturbations which preserve the Euler-Poincar\'e structure of the CH equation (parametric stochastic deformations, or P-SD), and it also does not occur for peakon solutions of the unperturbed deterministic CH equation. The discussion raises issues about the science of stochastic deformations of finite-dimensional approximations of evolutionary PDE and the sensitivity of the resulting solutions to the choices made in stochastic modelling.Comment: 21 pages, 15 figures -- 2nd versio