Related papers: Compact phases of polymers with hydrogen bonding
We study by Quantum Monte Carlo simulations the phase diagram of lattice hard core bosons with nearest-neighbour repulsive interactions, in the presence of a super-lattice of adsorption sites. For a moderate adsorption strength, the system…
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 investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
In this paper we complete the study of the phase diagram and conformational states of a stiff homopolymer. It is known that folding of a sufficiently stiff chain results in formation of a torus. We find that the phase diagram obtained from…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
We study the effect of Coulomb interaction between charge carriers on the properties of graphene monolayer, assuming that the strength of the interaction is controlled by the dielectric permittivity of the substrate on which the graphene…
We study a blend of two kinds of homopolymers with tendency for segragation. Cross-links between the chains of different kinds do not allow macrophase separation. Instead microphase structure appears. Starting from a microscopic model we…
We present the results of analytic calculations and numerical simulations of the behaviour of a new class of chain molecules which we call thick polymers. The concept of the thickness of such a polymer, viewed as a tube, is encapsulated by…
In this paper we extend the Gaussian self-consistent method to permit study of the equilibrium and kinetics of conformational transitions for heteropolymers with any given primary sequence. The kinetic equations earlier derived by us are…
We present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable…
Associative polymer networks have shown a major promise in fabrication of self-healing and responsive materials. The can also serve as simple models to study more complex biological systems where transient interactions play an important…
Colloidal particles with strong, short-ranged attractions can form a gel. We simulate this process without and with hydrodynamic interactions (HI), using the lattice-Boltzmann method to account for presence of a thermalized solvent. We show…
We present a quantitative comparison between extensive Monte Carlo simulations and self-consistent field calculations on the phase diagram and wetting behavior of a symmetric, binary (AB) polymer blend confined into a film. The flat walls…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
In the framework of a lattice-model study of protein folding, we investigate the interplay between designability, thermodynamic stability, and kinetics. To be ``protein-like'', heteropolymers must be thermodynamically stable, stable against…
In this paper we study a model describing a copolymer in a micro-emulsion. The copolymer consists of a random concatenation of hydrophobic and hydrophilic monomers, the micro-emulsion consists of large blocks of oil and water arranged in a…
We study a heteropolymer model with random contact interactions introduced some time ago as a simplified model for proteins. The model consists of self-avoiding walks on the simple cubic lattice, with contact interactions between nearest…
A self-consistent field theory was developed in the grand-canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated as stiff rods and self-avoiding walks of variable lengths…
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 study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by…