相关论文: Gas permeation through a polymer network

Monte Carlo simulations of proteins are hindered by the system's high density which often makes local moves ineffective. Here we devise and test a set of long range moves that work well even when all sites of a lattice simulation are…

We calculate the diffusion coefficients of persistent random walks on cubic and hypercubic lattices, where the direction of a walker at a given step depends on the memory of one or two previous steps. These results are then applied to study…

Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium.…

We solve the problem of a chain, modeled as a self-avoiding walk, grafted o the wall limiting a semi-infinite Bethe lattice of arbitrary coordination number q. In particular, we determine the pressure exerted by the polymer on the wall, as…

Lattice-field calculations are performed on a Gaussian polymer chain confined to move within the region defined by two fused spheres. The results of the calculations are in accord with recent experimental measurements and computer…

Using Monte Carlo Simulation and fundamental measure theory we study the phase diagram of a two-dimensional lattice gas model with a nearest neighbor hard core exclusion and a next-to-nearest neighbors finite repulsive interaction. The…

We introduce a lattice model of glass transition in polymer globules. This model exhibits a novel scenario of ergodicity breaking in which the disjoint regions of phase space do not arise uniformly, but as small chambers whose number…

We study the dynamics of an ideal polymer chain in a crowded, viscoelastic medium and in the presence of active forces. The motion of the centre of mass and of individual monomers is calculated. On time scales that are comparable to the…

Hot monomers are particles having a transient mobility (a ballistic flight) prior to being definitely absorbed on a surface. After arriving at a surface, the excess energy coming from the kinetic energy in the gas phase is dissipated…

The interfacial behaviour of water remains a central question to fields as diverse as protein folding, friction and ice formation[1,2]. While the structural and dynamical properties of water at interfaces differ strongly from those in the…

The gas transport through non-volatile random porous media is investigated numerically. We extend our previous research of the transport of molecules inside the uppermost layer of a cometary surface (Skorov and Rickmann, 1995; Skorov et al.…

We consider a linear polymer chain in a disordered environment modeled by percolation clusters on a square lattice. The disordered environment is meant to roughly represent molecular crowding as seen in cells. The model may be viewed as the…

Mathematical models of motility are often based on random-walk descriptions of discrete individuals that can move according to certain rules. It is usually the case that large masses concentrated in small regions of space have a great…

The dynamics of a single chain tethered to an interface and in contact with a cross-linked network is examined numerically. When the network is put in contact with the tethered chain, the chain moves with dynamics that are highly…

Transport of molecular motors along protein filaments in a half-closed geometry is a common feature of biologically relevant processes in cellular protrusions. Using a lattice gas model we study how the interplay between active and…

Diffusion in the crowded environments of the biological membranes or materials interfaces often involves intermittent binding to surface proteins or defects. To account for this situation we study a 2-dimensional lattice gas in a field of…

Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…

The diffusion of gas through porous material is important to understand the physical processes underlying cometary activity. We study the diffusion of a rarefied gas (Knudsen regime) through a packed bed of monodisperse spheres via…

We consider a discrete time particle model for kinetic transport on the two dimensional integer lattice. The particle can move due to advection in the $x$-direction and due to dispersion. This happens when the particle is free, but it can…

In this work, we derive a new model for immiscible two-layer gas-liquid stratified flows in pipes with general cross sections. The bottom layer is occupied by an incompressible fluid in liquid phase with hydrodynamics based on a hydrostatic…