Related papers: Diblock copolymers at a homopolymer-homopolymer-in…
We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
We perform extensive Monte Carlo simulations to investigate the phase behaviour of colloidal suspensions of hard board-like particles (HBPs). While theories restricting particle orientation or ignoring higher ordered phases suggest the…
We consider the dynamics of freely translating and rotating diblock (A-B), Gaussian copolymers, in dilute solutions. Using the multiple scattering technique, we have computed the diffusion and the friction coefficients D_AB and Zeta_AB, and…
We investigate by means of a number of different dynamical Monte Carlo simulation methods the self-assembly of equilibrium polymers in dilute, semidilute and concentrated solutions under good-solvent conditions. In our simulations, both…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
The possibility of novel behavior at interfaces between strongly and weakly correlated materials has come under increased study recently. In this paper, we use determinant Quantum Monte Carlo to determine the inter-penetration of metallic…
We model a melt of monodisperse side-chain liquid crystalline polymers as a melt of comb copolymers in which the side groups are rod-coil diblock copolymers. We consider both excluded volume and Maier-Saupe interactions. The first acts…
A mixture of two types of hard-sphere bosons in a disk-shaped harmonic trap is studied through path-integral quantum Monte Carlo simulation at low temperature. We find that the system can undergo a phase transition to break the spatial…
We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…
Single three dimensional polymers confined to a slab, i.e. to the region between two parallel plane walls, are studied by Monte Carlo simulations. They are described by $N$-step walks on a simple cubic lattice confined to the region $1 \le…
We present results of Monte Carlo study of the monomer-monomer correlation functions, static structure factor and asphericity characteristics of a single homopolymer in the coil and globular states for three distinct architectures of the…
A coarse-graining strategy for dilute and semi-dilute solutions of interacting polymers, and of colloid polymer mixtures is briefly described. Monomer degrees of freedom are traced out to derive an effective, state dependent pair potential…
We use molecular dynamics simulations to study the static properties of a single linear multiblock copolymer chain under poor solvent conditions varying the block length $N$, the number of blocks $n$, and the solvent quality by variation of…
We study the conformational properties of heteropolymers containing two types of monomers A and B, modeled as self-avoiding random walks on a regular lattice. Such a model can describe in particular the sequences of hydrophobic and…
In this paper, we report dynamic Monte Carlo simulation results on the crystallization of crystalline/crystalline (A/B) symmetric binary polymer blend, wherein the melting temperature of A-polymer is higher than B-polymer. Crystallization…
We study morphologies of thin-film diblock copolymers between two flat and parallel walls. The study is restricted to the weak segregation regime below the order-disorder transition temperature. The deviation from perfect lamellar shape is…
We use path-integral Monte Carlo (PIMC) to study the effects of adding a long-range repulsive Coulomb interaction to the usual Van der Waals interaction between two atoms of a submonolayer quantum film such as helium on graphite or a pure…
Monte Carlo(MC) simulations produce evidence that annealed copolymers incorporating two interconverting monomers, P and H, adsorb as homopolymers with an effective adsorption energy per monomer, $\epsilon_{eff}$, that depends on the PH…
We study a two-dimensional fluid of dipolar hard disks by Monte Carlo simulations in a square with periodic boundary conditions and on the surface of a sphere. The theory of the dielectric constant and the asymptotic behaviour of the…