相关论文: Random copolymer adsorption: Morita approximation …
A polymer folding model on the square lattice is constructed with attractive contact interactions of strength 1/c^2, 0<c<1. The corresponding model on a dynamical random lattice, with freely fluctuating co-ordination number at each vertex,…
We construct the complete structural phase diagram of polymer adsorption at substrates with attractive stripe-like patterns in the parameter space spanned by the adsorption affinity of the stripes and temperature. Results were obtained by…
In Monte Carlo simulations, proposed configurations are accepted or rejected according to an acceptance ratio, which depends on an underlying probability distribution and an a priori sampling probability. By carefully selecting the…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
Monte Carlo simulations of coarse-grained polymers provide a useful tool to deepen the understanding of conformational and statistical properties of polymers both in physical as well as in biological systems. In this study we sample compact…
We introduce and implement a Monte Carlo scheme to study the equilibrium statistics of polymers in the globular phase. It is based on a model of "interacting elastic lattice polymers" and allows a sufficiently good sampling of long and…
We study analytically and numerically a model of random sequential adsorption (RSA) of segments on a line, subject to some constraints suggested by two kinds of physical situations: - deposition of dimers on a lattice where the sites have a…
Based on large-scale Monte Carlo simulations on lattice the energy probability distribution functions are investigated for a large set of primary sequences in distinct models of copolymers at low temperatures below transitions to compacted…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
In biochemistry, heteropolymers encoding biological information are assembled out of equilibrium by sequentially incorporating available monomers found in the environment. Current models of polymerization treat monomer incorporation as a…
We study by Monte Carlo computer simulations random sequential adsorption (RSA) with diffusional relaxation, of lattice hard squares in two dimensions. While for RSA without diffusion the coverage approaches its maximum jamming value…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
We consider the reversible random sequential adsorption of line segments on a one-dimensional lattice. Line segments of length $l \geq 2$ adsorb on the lattice with a adsorption rate $K_a$, and leave with a desorption rate $K_d$. We…
An extension of the Random Sequential Adsorption (RSA) model has been proposed recently, motivated by the coverage of oil droplets by DNA-functionalized colloidal particles. Particles arrive to a flat substrate with a uniform flux F but…
The structural properties of polymers adsorbed onto a surface have been widely investigated using self-consistent mean-field theories. Recently, analytical mean-field theories have been applied to study polymer adsorption on curved surfaces…
We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is…
Adsorption is a relevant process in many fields, such as product manufacturing or pollution remediation in porous materials. Adsorption takes place at the molecular scale, amenable to be modeled by Lagrangian numerical methods. We have…
We present a model of an AB-diblock random copolymer sequential self-packaging with local quenched interactions on a one-dimensional infinite sticky substrate. It is assumed that the A-A and B-B contacts are favorable, while A-B are not.…
We have developed a technique to accelerate the acquisition of effectively uncorrelated configurations for off-lattice models of dense polymer melts which makes use of both parallel tempering and large scale Monte Carlo moves. The method is…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…