相关论文: Random copolymer adsorption: Morita approximation …

By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…

The folding vs. adsorption behaviour of a coarse-grained off-lattice protein model near an attractive surface is presented within the frame of a Multicanonical Monte Carlo simulations. In the polymer-surface model, the Lennard-Jones…

The basic idea of fast Monte Carlo (MC) simulations is to perform particle-based MC simulations with the excluded-volume interactions modeled by "soft" repulsive potentials that allow particle overlapping. This gives much faster system…

We introduce a framework for adsorption of a single polymer in which the topology of the polymer is quenched before adsorption, in contrast to more standard adsorption models having annealed topology. Our "topology" refers either to the…

We demonstrate the use of a new algorithm called the Flat Histogram sampling algorithm for the simulation of lattice polymer systems. Thermodynamics properties, such as average energy or entropy and other physical quantities such as…

We consider the adsorption of a random heteropolymer onto an interface within the model by Garel et al. [1] by taking into account self-interactions between the monomers. Within the replica trick and by using a self-consistent preaveraging…

We report a numerical study of self-avoiding polymers on the square lattice, including an attractive potential between nonconsecutive monomers. Using Wang-Landau sampling (WLS) with adaptive windows, we obtain the density of states for…

Adsorption of trimers and hexamers built of identical spheres was studied numerically using the Random Sequential Adsorption (RSA) algorithm. Particles were adsorbed on a two dimensional, flat and homogeneous surface. Numerical simulations…

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 here the systematic development of quantitative lattice simulations of dense polymers through a novel computational technique that allows for an efficient accounting of the chain conformations. Our approach is based on the…

A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…

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 random sequential adsorption (RSA) model has served as a paradigm for diverse phenomena in physical chemistry, as well as in other areas such as biology, ecology, and sociology. In the present work, we survey aspects of the RSA model…

A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…

A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…

We consider adsorption of random copolymer chains onto an interface within the model of Garel et al. Europhysics Letters 8, 9 (1989). By using the replica method the adsorption of the copolymer at the interface is mapped onto the problem of…

Lattice model of directed self avoiding walk has been solved analytically to investigate adsorption desorption phase transition behaviour of a semiflexible sequential copolymer chain on a two dimensional impenetrable surface perpendicular…

A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…

Lattice models are valuable tools to gain insight into the statistical physics of heteropolymers. We rigorously map the partition function of these models into a vacuum expectation value of a $\mathbb{Z}_2$ lattice gauge theory (LGT), with…

A model for the adsorption of a binary mixture on a one-dimensional infinite lattice with nearest neighbour cooperative effects is considered. The particles of the two species are both monomers but differ in the repulsive interaction…