Related papers: Equilibrium Charge Distribution on Annealed Polyel…
We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…
We present the results of extensive computer simulations performed on solutions of monodisperse charged rod-like polyelectrolytes in the presence of trivalent counterions. To overcome energy barriers we used a combination of parallel…
We study the upper tails for the energy of a randomly charged symmetric and transient random walk. We assume that only charges on the same site interact pairwise. We consider annealed estimates, that is when we average over both randomness,…
The multilevel Monte Carlo method is applied to an academic example in the field of electromagnetism. The method exhibits a reduced variance by assigning the samples to multiple models with a varying spatial resolution. For the given…
A study of a model rod-like polyelectrolyte molecule immersed into a monovalent or divalent electrolyte is presented. Results from the hypernetted-chain/mean spherical approximation (HNC/MSA) theory, for inhomogeneous charged fluids, {\ch…
We examine the stability of ringlike configurations of N charges on a plane interacting through the potential $V(z_1,...,z_N)=\sum_i |z_i|^2-\sum_{i<j} ln|z_i-z_j|^2$. We interpret the equilibrium distributions in terms of a shell model and…
A new type of phase separation in the polyelectrolyte solutions consisting of several types of charged macromolecules differing in their degree of ionization is predicted via a general thermodynamic consideration. We show that even a small…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
Monte Carlo experiments produce samples in order to estimate features of a given distribution. However, simultaneous estimation of means and quantiles has received little attention, despite being common practice. In this setting we…
1. Introduction 2. Charged chains at infinite dilution - asymptotic properties 2.1 Definition of the model and Flory-like calculation 2.2 Variational approaches 2.3 Renormalization group calculations 2.4 Screening of electrostatic…
Starting with a model Hamiltonian, we study using the uniform expansion method conformational behavior of polyelectrolytes in the presence and absence of salt. The uniform expansion method yields all the important local length scales in the…
We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
We consider an ensemble of interacting charged particles on the line consisting of two species of particles with charge ratio 2 : 1 in the presence of the harmonic oscillator potential. The system is assumed to be at temperature…
We present a tutorial discussion of Monte Carlo methods for equilibrium and nonequilibrium problems in interfacial electrochemistry. The discussion is illustrated with results from simulations of three specific systems: bromine adsorption…