Related papers: Monte Carlo simulation of selective adsorption in …
We propose a new Monte Carlo scheme to study the late-time dynamics of a 2-dim hard sphere fluid, modeled by a tethered network of hard spheres. Fluidity is simulated by breaking and reattaching the flexible tethers. We study the diffusion…
We discuss two important techniques, series expansion and Monte Carlo simulation, for random sequential adsorption study. Random sequential adsorption is an idealization for surface deposition where the time scale of particle relaxation is…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The interfacial profile between coexisting phases of a binary mixture (A,B) in a thin film of thickness D and lateral linear dimensions L depends sensitively on both linear dimensions and on the nature of boundary conditions and statistical…
Adjoint methods form a class of importance sampling methods that are used to accelerate Monte Carlo (MC) simulations of transport equations. Ideally, adjoint methods allow for zero-variance MC estimators provided that the solution to an…
Sequential Monte Carlo (SMC), or particle filtering, is widely used in nonlinear state-space systems, but its performance often suffers from poorly approximated proposal and state-transition distributions. This work introduces a…
The growth of a rough and porous thin surface by deposition of randomly shaped clusters with different sizes over an initially flat linear substrate is simulated, using Monte Carlo technique. Unlike the ordinary Random Deposition, our…
The results of Monte Carlo simulation of adsorption and wetting behaviour of a highly non-additive symmetric mixture at selective walls is discussed. We have concentrated on the interplay between the surface induced demixing in the adsorbed…
A boundary-based net-exchange Monte Carlo method was introduced in [1] that allows to bypass the difficulties encountered by standard Monte Carlo algorithms in the limit of optically thick absorption (and/or for quasi-isothermal…
We investigate numerically using the bond--fluctuation model the adsorption of a random AB--copolymer at the interface between two solvents. From our results we infer several scaling relations: the radius of gyration of the copolymer in the…
This paper concerns the approximation of smooth, high-dimensional functions from limited samples using polynomials. This task lies at the heart of many applications in computational science and engineering - notably, some of those arising…
We consider the model of random sequential adsorption, with depositing objects, as well as those already at the surface, decreasing in size according to a specified time dependence, from a larger initial value to a finite value in the large…
Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…
Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data…
We present a Monte Carlo study of the surface anchoring of a nematic fluid on swollen layers of grafted liquid crystalline chain molecules. The liquid crystalline particles are modeled by soft repulsive ellipsoids, and the chains are made…
We study the self-assembly on a spherical surface of a model for a binary mixture of amphiphilic dimers in the presence of guest particles via Monte Carlo (MC) computer simulation. All particles have a hard core, but one monomer of the…
One of the most demanding calculations is to generate random samples from a specified probability distribution (usually with an unknown normalizing prefactor) in a high-dimensional configuration space. One often has to resort to using a…
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A)…