A Continuum,O(N) Monte-Carlo algorithm for charged particles

We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric field on an interpolating lattice. We discuss the theoretical justifications of the algorithm and show that it efficiently equilibrates model polyelectrolytes and polar fluids. In order to reduce lattice artifacts that arise from the interpolation of charges to the grid we implement a local, dynamic subtraction algorithm. This dynamic scheme is completely general and can also be used with other Coulomb codes, such as multigrid based methods

Error analysis of coarse-grained kinetic Monte Carlo method

In this paper we investigate the approximation properties of the coarse-graining procedure applied to kinetic Monte Carlo simulations of lattice stochastic dynamics. We provide both analytical and numerical evidence that the hierarchy of the coarse models is built in a systematic way that allows for error control in both transient and long-time simulations. We demonstrate that the numerical accuracy of the CGMC algorithm as an approximation of stochastic lattice spin flip dynamics is of order two in terms of the coarse-graining ratio and that the natural small parameter is the coarse-graining ratio over the range of particle/particle interactions. The error estimate is shown to hold in the weak convergence sense. We employ the derived analytical results to guide CGMC algorithms and we demonstrate a CPU speed-up in demanding computational regimes that involve nucleation, phase transitions and metastability.Comment: 30 page

Two-phase flow patterns in turbulent flow through a dose diffusion pipe

A numerical investigation is carried out for turbulent particle-laden flow through a dose diffusion pipe for a model reactor system. A Lagrangian Stochastic Monte-Carlo particle-tracking approach and the averaged Reynolds equations with a k-e turbulence model, with a two-layer zonal method in the boundary layer, are used for the disperse and continuous phases. The flow patterns coupled with the particle dynamics are predicted. It is observed that the coupling of the continuous phase with the particle dynamics is important in this case. It was found that the geometry of the throat significantly influences the particle distribution, flow patterns and length of the recirculation region. The accuracy of the simulations depends on the numerical prediction and correction of the fluid phase velocity during a characteristic time interval of the particles. A numerical solution strategy for the computation of two-way momentum coupled flow is discussed. The three test cases show different flow features in the formation of a recirculation region behind the throat. The method will be useful for the qualitative analysis of conceptual designs and their optimisation