Related papers: Surface order-disorder phase transitions and perco…
We study the adsorption of homogeneous or heterogeneous polymers onto heterogeneous planar surfaces with exponentially decaying site-site correlations, using a variational reference system approach. As a main result, we derive simple…
High-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase, spectroscopy of adsorbed species on surfaces is…
The phase diagram of the fully frustrated XY model on a honeycomb lattice is shown to incorporate three different ordered phases. In the most unusual of them, a long-range order is related not to the dominance of a particular periodic…
We investigate the effect of chemically patterned surfaces on the morphology of diblock copolymers below the order-disorder transition. Profiles for lamellar phases in contact with one surface, or confined between two surfaces are obtained…
We study the order-disorder transition in a collection of polar self-propelled particles, interacting through a distance dependent short range alignment interaction. A distance dependent interaction parameter $a_0$ is introduced such that…
We consider the ordered and disordered dynamics for monolayers of rolling self-interacting particles with an offset center of mass and a non-isotropic inertia tensor. The rolling constraint is considered as a simplified model of a very…
Conventional gas-liquid phase transitions feature a coexistence line that has a monotonic and positive slope in line with our intuition that cooling always leads to condensation. Here we study the inverse phenomenon, condensation of…
A percolation model is proposed to explain the structural phase transitions found in Li$_{1-x}$H$_x$IO$_3$ mixed crystals as a function of the concentration parameter $x$. The percolation thresholds are obtained from Monte Carlo simulations…
Applying the contact density chain-growth algorithm to lattice heteropolymers, we identify the conformational transitions of a nongrafted hydrophobic-polar heteropolymer with 103 residues in the vicinity of a polar, a hydrophobic, and a…
The triangular lattice model with nearest-neighbor attraction and third-neighbor repulsion, introduced in [J. Pekalski, A. Ciach and N. G. Almarza, arXiv:1401.0801 [cond-mat.soft]] is studied by Monte Carlo simulation. Introduction of…
Percolation phenomena of homopolymer brushes on a planar substrate are simulated using the molecular Monte Carlo method in 3 dimensions. The grafted polymers are isolated from each other at extremely low grafting density, whereas a…
We propose a model for the liquid-liquid phase transition observed in osmotic pressure measurements of certain charged lamellae-forming amphiphiles. The model free energy combines mean-field electrostatic and phenomenological…
We have performed chain-growth simulations of minimalistic hybrid lattice models for polymers interacting with interfaces of attractive solid substrates in order to gain insights into the conformational transitions of the polymers in the…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
We investigate the surface adsorption transition of interacting self-avoiding square lattice trails onto a straight boundary line. The character of this adsorption transition depends on the strength of the bulk interaction, which induces a…
We consider self-avoiding lattice polygons, in the hypercubic lattice, as a model of a ring polymer adsorbed at a surface and either being desorbed by the action of a force, or pushed towards the surface. We show that, when there is no…
Usually complex charge ordering phenomena arise due to competing interactions. We have studied how such ordered patterns emerge from the frustration of a long-ranged interaction on a lattice. Using the lattice gas model on a square lattice…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
A mesoscopic model of a diblock copolymer is used to study the stability of a uniform lamellar phase under a reciprocating shear flow. Approximate viscosity contrast between the microphases is allowed through a linear dependence of the…
Percolation refers to an interesting class of problems related to the properties of disordered systems, usually formulated in terms of objects randomly placed on an underlying lattice or continuum. Despite the simplicity of the setup, most…