Related papers: Monte Carlo simulations of random copolymers at a …
We study the equilibrium properties of a flexible homopolymer where consecutive monomers are represented by impenetrable hard spheres that are tangent to each other, and non-consecutive monomers interact via a square-well potential. To this…
We consider a lattice model of a mixture of repulsive, attractive, or neutral monodisperse star (species A) and linear (species B) polymers with a third monomeric species C, which may represent free volume. The mixture is next to a hard,…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
We study the dynamics of an exactly solvable lattice model for inhomogeneous interface growth. The interface grows deterministically with constant velocity except along a defect line where the growth process is random. We obtain exact…
In this paper we consider a model which describes a polymer chain interacting with an infinity of equi-spaced linear interfaces. The distance between two consecutive interfaces is denoted by T = T_N and is allowed to grow with the size N of…
The density crossover scaling of various thermodynamic properties of solutions and melts of self-avoiding and highly flexible polymer chains without chain intersections confined to strictly two dimensions is investigated by means of…
The collision of a rising bubble with a superhydrophilic horizontal surface is studied numerically using the Cahn-Hilliard diffuse-interface method. For the studied systems, the Bond number, $Bo=\rho R^2 g/\sigma$, varies between 0.25 to…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…
The coil-globule transition has been studied for A-B copolymer chains both by means of lattice Monte Carlo simulations using bond fluctuation algorithm and by a numerical self-consistent field method. Copolymer chains of fixed length with A…
Recent experiments of imbibition in columnar geometries show interfacial fluctuations whose dynamic scaling is not compatible with the usual non local model governed by surface tension that results from a macroscopic description. To explore…
The properties of semiflexible polymers tethered by one end to an impenetrable wall and exposed to oscillatory shear flow are investigated by mesoscale simulations. A polymer, confined in two dimensions, is described by a linear bead-spring…
The density profile and surface tension for the interface of phase-separated colloid-polymer mixtures have been studied in the framework of the square gradient approximation for both ideal and interacting polymers in good solvent. The…
Exact bounds are obtained for the quenched free energy of a polymer with random hydrophobicities in the presence of an interface separating a polar from a non polar solvent. The polymer may be ideal or have steric self-interactions. The…
We have evaluated conformational and orientational averages of binary interaction integrals for pairs of chains constituting atomistic representations of short polymer molecules. By considering A-A, B-B and A-B pairs, we relate these…
The absorption of free linear chains in a polymer brush was studied with respect to chain size $L$ and compatibility $\chi$ with the brush by means of Monte Carlo (MC) simulations and Density Functional Theory (DFT) / Self-Consistent Field…
We investigated the effect of surfactants on an interface between two kinds of liquid by molecular dynamics simulation. We adopted the simple bead-spring model with two atoms as the surfactants. We controlled the interfacial tension of the…
We consider the response of an adsorbed polymer that is pulled by an AFM within a simple geometric framework. We separately consider the cases of i) fixed polymer-surface contact point, ii) sticky case where the polymer is peeled off from…
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…
In this work we used dissipative particle dynamics simulations to study the copolymerization process in the presence of spatial heterogeneities caused by incompatibility between polymerizing monomers. The polymer sequence details as well as…
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.…