Related papers: Stimuli-responsive brushes with active minority co…
We study the conformation and scaling properties of a self-avoiding fluid membrane, subject to an osmotic pressure $p$, by means of Monte Carlo simulations. Using finite size scaling methods in combination with a histogram reweighting…
We grafted polyacrylic acid brushes containing cysteine side chains at a defined surface density on planar lipid membranes. Specular X-ray reflectivity data indicated that the addition of Cd2+ ions induces the compaction of the polymer…
A lattice boson model is used to study ordering phenomena in regular 2D array of superconductive mesoscopic granules, Josephson junctions or pores filled with a superfluid helium. Phase diagram of the system, when quantum fluctuations of…
Employing smart Monte Carlo sampling techniques within the grand canonical ensemble, we investigate the properties of water at a model hydrophobic substrate. By reducing the strength of substrate-water attraction we find that fluctuations…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
Using a coarse-grained bead-spring model for semi-flexible macromolecules forming a polymer brush, structure and dynamics of the polymers is investigated, varying chain stiffness and grafting density. The anchoring condition for the grafted…
Recently a novel class of responsive uncharged polymer brushes has been proposed [Klushin et al, J. Chem. Phys. 154, 074904 (2021)] where the brush-forming chains have an affinity to the substrate. For sufficiently strong surface…
The entropy per particle in most Monte-Carlo simulations is size dependent due to correlated energy fluctuations. Guided by nanothermodynamics, we find a constraint for the Ising model that enhances the fluctuations and lowers the free…
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…
The absorbing-state transition in the three-dimensional contact process with and without quenched randomness is investigated by means of Monte-Carlo simulations. In the clean case, a reweighting technique is combined with a careful…
We present the results of extensive numerical self-consistent field (SCF) and 3-dimensional off-lattice Monte Carlo (MC) studies of a spherical brush confined into a spherical cavity. The monomer density profile and the cavity pressure have…
Using exact continuous quantum Monte Carlo techniques, we study the zero and finite temperature properties of a system of harmonically trapped one dimensional spin 1/2 fermions with short range interactions. Motivated by experimental…
Density-dependent diffusion is a widespread phenomenon in nature. We have examined the density-dependent diffusion behavior of some biological processes such as tumor growth and invasion [23]. Here, we extend our previous work by developing…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
The finite-size effects prominent in zero-range processes exhibiting a condensation transition are studied by using continuous-time Monte Carlo simulations. We observe that, well above the thermodynamic critical point, both static and…
We use discontinuous molecular dynamics and grand-canonical transition-matrix Monte Carlo simulations to explore how confinement between parallel hard walls modifies the relationships between packing fraction, self-diffusivity, partial…
We introduce a model of interacting Random Walk, whose hopping amplitude depends on the number of walkers/particles on the link. The mesoscopic counterpart of such a microscopic dynamics is a diffusing system whose diffusivity depends on…
We have used Monte-Carlo methods and analytical techniques to investigate the influence of the characteristics, such as pipe length, diffusion, adsorption, desorption and reaction rates on the transient properties of Single-File Systems.…
To study the dynamics of chemical processes, we often adopt rate equations to observe the change in chemical concentrations. However, when the number of the molecules is small, the fluctuations cannot be neglected. We often study the…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…